[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid

C88H146N4O50P8 — CID 157437232

IUPAC[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OCCC(=O)CP(=O)(O)O.C=C(C)C(=O)OCCCCCCCC(=O)CP(=O)(O)O.C=CC(=O)NCC(CNC(=O)C(=C)C)OCCC(=O)CP(=O)(O)O.C=CC(=O)NCC(CNC(=O)C=C)OCCC(=O)CP(=O)(O)O.C=CC(=O)OCC(COC(=O)C=C)OCCC(=O)CP(=O)(O)O.C=CCC(=O)CP(=O)(O)O.C=CCCC(=O)CP(=O)(O)O.C=CCCCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C15H23O9P.C14H23N2O7P.C13H21N2O7P.C13H19O9P.C13H23O6P.C9H17O4P.C6H11O4P.C5H9O4P/c1-10(2)14(17)23-7-13(8-24-15(18)11(3)4)22-6-5-12(16)9-25(19,20)21;1-4-13(18)15-7-12(8-16-14(19)10(2)3)23-6-5-11(17)9-24(20,21)22;1-3-12(17)14-7-11(8-15-13(18)4-2)22-6-5-10(16)9-23(19,20)21;1-3-12(15)21-7-11(8-22-13(16)4-2)20-6-5-10(14)9-23(17,18)19;1-11(2)13(15)19-9-7-5-3-4-6-8-12(14)10-20(16,17)18;1-2-3-4-5-6-7-9(10)8-14(11,12)13;1-2-3-4-6(7)5-11(8,9)10;1-2-3-5(6)4-10(7,8)9/h13H,1,3,5-9H2,2,4H3,(H2,19,20,21);4,12H,1-2,5-9H2,3H3,(H,15,18)(H,16,19)(H2,20,21,22);3-4,11H,1-2,5-9H2,(H,14,17)(H,15,18)(H2,19,20,21);3-4,11H,1-2,5-9H2,(H2,17,18,19);1,3-10H2,2H3,(H2,16,17,18);2H,1,3-8H2,(H2,11,12,13);2H,1,3-5H2,(H2,8,9,10);2H,1,3-4H2,(H2,7,8,9)
InChIKeyBRGDACXHXBLQQL-UHFFFAOYSA-N
MW2307.91 g/mol
LogP4.40
Rot. Bonds76

About [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid

[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid (PubChem CID 157437232) has the molecular formula C88H146N4O50P8 and a molecular weight of 2307.91 g/mol. Its IUPAC name is [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid.

Molecular Properties

Compound Name[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid
PubChem CID157437232
Molecular FormulaC88H146N4O50P8
Molecular Weight2307.91 g/mol
Exact Mass2306.69
IUPAC Name[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OCCC(=O)CP(=O)(O)O.C=C(C)C(=O)OCCCCCCCC(=O)CP(=O)(O)O.C=CC(=O)NCC(CNC(=O)C(=C)C)OCCC(=O)CP(=O)(O)O.C=CC(=O)NCC(CNC(=O)C=C)OCCC(=O)CP(=O)(O)O.C=CC(=O)OCC(COC(=O)C=C)OCCC(=O)CP(=O)(O)O.C=CCC(=O)CP(=O)(O)O.C=CCCC(=O)CP(=O)(O)O.C=CCCCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C15H23O9P.C14H23N2O7P.C13H21N2O7P.C13H19O9P.C13H23O6P.C9H17O4P.C6H11O4P.C5H9O4P/c1-10(2)14(17)23-7-13(8-24-15(18)11(3)4)22-6-5-12(16)9-25(19,20)21;1-4-13(18)15-7-12(8-16-14(19)10(2)3)23-6-5-11(17)9-24(20,21)22;1-3-12(17)14-7-11(8-15-13(18)4-2)22-6-5-10(16)9-23(19,20)21;1-3-12(15)21-7-11(8-22-13(16)4-2)20-6-5-10(14)9-23(17,18)19;1-11(2)13(15)19-9-7-5-3-4-6-8-12(14)10-20(16,17)18;1-2-3-4-5-6-7-9(10)8-14(11,12)13;1-2-3-4-6(7)5-11(8,9)10;1-2-3-5(6)4-10(7,8)9/h13H,1,3,5-9H2,2,4H3,(H2,19,20,21);4,12H,1-2,5-9H2,3H3,(H,15,18)(H,16,19)(H2,20,21,22);3-4,11H,1-2,5-9H2,(H,14,17)(H,15,18)(H2,19,20,21);3-4,11H,1-2,5-9H2,(H2,17,18,19);1,3-10H2,2H3,(H2,16,17,18);2H,1,3-8H2,(H2,11,12,13);2H,1,3-5H2,(H2,8,9,10);2H,1,3-4H2,(H2,7,8,9)
InChIKeyBRGDACXHXBLQQL-UHFFFAOYSA-N
XLogP4.40
TPSA881.62 Ų
H-Bond Donors20
H-Bond Acceptors34
Rotatable Bonds76
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002307.91
LogP ≤ 54.40
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid with MolForge

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
CID 122396505
[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid
CID 131972714
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-3-phosphonopropyl]phosphonic acid;[2-[2-[2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]ethoxy]-2-oxoethoxy]-3-phosphonopropyl]phosphonic acid;[3-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-5-phosphonopentyl]phosphonic acid;[3-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-5-phosphonopentyl]phosphonic acid;[3-(2-methylprop-2-enoylamino)-5-phosphonopentyl]phosphonic acid;[2-(2-methylprop-2-enoyloxy)-3-phosphonopropyl]phosphonic acid
CID 158391784
[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
CID 87224294
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid?
The IUPAC name of [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid (CID 157437232) is [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid.
What is the SMILES notation for [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid?
The canonical SMILES for [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OCCC(=O)CP(=O)(O)O.C=C(C)C(=O)OCCCCCCCC(=O)CP(=O)(O)O.C=CC(=O)NCC(CNC(=O)C(=C)C)OCCC(=O)CP(=O)(O)O.C=CC(=O)NCC(CNC(=O)C=C)OCCC(=O)CP(=O)(O)O.C=CC(=O)OCC(COC(=O)C=C)OCCC(=O)CP(=O)(O)O.C=CCC(=O)CP(=O)(O)O.C=CCCC(=O)CP(=O)(O)O.C=CCCCCCC(=O)CP(=O)(O)O.
What is the InChIKey of [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid?
The InChIKey is BRGDACXHXBLQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O9P.C14H23N2O7P.C13H21N2O7P.C13H19O9P.C13H23O6P.C9H17O4P.C6H11O4P.C5H9O4P/c1-10(2)14(17)23-7-13(8-24-15(18)11(3)4)22-6-5-12(16)9-25(19,20)21;1-4-13(18)15-7-12(8-16-14(19)10(2)3)23-6-5-11(17)9-24(20,21)22;1-3-12(17)14-7-11(8-15-13(18)4-2)22-6-5-10(16)9-23(19,20)21;1-3-12(15)21-7-11(8-22-13(16)4-2)20-6-5-10(14)9-23(17,18)19;1-11(2)13(15)19-9-7-5-3-4-6-8-12(14)10-20(16,17)18;1-2-3-4-5-6-7-9(10)8-14(11,12)13;1-2-3-4-6(7)5-11(8,9)10;1-2-3-5(6)4-10(7,8)9/h13H,1,3,5-9H2,2,4H3,(H2,19,20,21);4,12H,1-2,5-9H2,3H3,(H,15,18)(H,16,19)(H2,20,21,22);3-4,11H,1-2,5-9H2,(H,14,17)(H,15,18)(H2,19,20,21);3-4,11H,1-2,5-9H2,(H2,17,18,19);1,3-10H2,2H3,(H2,16,17,18);2H,1,3-8H2,(H2,11,12,13);2H,1,3-5H2,(H2,8,9,10);2H,1,3-4H2,(H2,7,8,9).
What are the key properties of [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid?
[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid has a molecular weight of 2307.91 g/mol, XLogP of 4.40, 76 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-bis(prop-2-enoylamino)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1,3-di(prop-2-enoyloxy)propan-2-yloxy]-2-oxobutyl]phosphonic acid;[4-[1-(2-methylprop-2-enoylamino)-3-(prop-2-enoylamino)propan-2-yl]oxy-2-oxobutyl]phosphonic acid;[9-(2-methylprop-2-enoyloxy)-2-oxononyl]phosphonic acid;2-oxohex-5-enylphosphonic acid;2-oxonon-8-enylphosphonic acid;2-oxopent-4-enylphosphonic acid is sourced from PubChem (CID 157437232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).