[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid

C17H32N2O10P2 — CID 131972714

IUPAC[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid
SMILESC=C(C)C(=O)NCC(CNC(=O)C(=C)C)OCCCCCC(OP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H32N2O10P2/c1-12(2)16(20)18-10-14(11-19-17(21)13(3)4)28-9-7-5-6-8-15(30(22,23)24)29-31(25,26)27/h14-15H,1,3,5-11H2,2,4H3,(H,18,20)(H,19,21)(H2,22,23,24)(H2,25,26,27)
InChIKeyVVSSWJAVJHDEBX-UHFFFAOYSA-N
MW486.40 g/mol
LogP0.93
Rot. Bonds16

About [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid

[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid (PubChem CID 131972714) has the molecular formula C17H32N2O10P2 and a molecular weight of 486.40 g/mol. Its IUPAC name is [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid.

Molecular Properties

Compound Name[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid
PubChem CID131972714
Molecular FormulaC17H32N2O10P2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid
SMILESC=C(C)C(=O)NCC(CNC(=O)C(=C)C)OCCCCCC(OP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H32N2O10P2/c1-12(2)16(20)18-10-14(11-19-17(21)13(3)4)28-9-7-5-6-8-15(30(22,23)24)29-31(25,26)27/h14-15H,1,3,5-11H2,2,4H3,(H,18,20)(H,19,21)(H2,22,23,24)(H2,25,26,27)
InChIKeyVVSSWJAVJHDEBX-UHFFFAOYSA-N
XLogP0.93
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-1-phosphonooxyhexyl]phosphonic acid
CID 131972712
2-methyl-N-(2-pentoxybutyl)prop-2-enamide
CID 102118149
[10-(2-methylprop-2-enoylamino)-1-phosphonooxydecyl]phosphonous acid
CID 134594273
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
N-(3-hexoxybutyl)-2-methylprop-2-enamide
CID 102118156
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
10-(2-methylprop-2-enoylamino)decylphosphonic acid
CID 18935053
11-(2-methylprop-2-enoylamino)undecylphosphonic acid
CID 102486312
[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
[hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium
CID 137354355

Frequently Asked Questions

What is the IUPAC name of [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid?
The IUPAC name of [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid (CID 131972714) is [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid.
What is the SMILES notation for [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid?
The canonical SMILES for [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid is C=C(C)C(=O)NCC(CNC(=O)C(=C)C)OCCCCCC(OP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid?
The InChIKey is VVSSWJAVJHDEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O10P2/c1-12(2)16(20)18-10-14(11-19-17(21)13(3)4)28-9-7-5-6-8-15(30(22,23)24)29-31(25,26)27/h14-15H,1,3,5-11H2,2,4H3,(H,18,20)(H,19,21)(H2,22,23,24)(H2,25,26,27).
What are the key properties of [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid?
[6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid has a molecular weight of 486.40 g/mol, XLogP of 0.93, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1,3-bis(2-methylprop-2-enoylamino)propan-2-yloxy]-1-phosphonooxyhexyl]phosphonic acid is sourced from PubChem (CID 131972714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).