2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid

C15H18O8 — CID 54328343

IUPAC2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(=C)C(=O)O
InChIInChI=1S/C15H18O8/c1-8(2)13(18)21-6-11(7-22-14(19)9(3)4)23-15(20)10(5)12(16)17/h11H,1,3,5-7H2,2,4H3,(H,16,17)
InChIKeySWNVNEQIJDHRMB-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.78
Rot. Bonds9

About 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid

2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid (PubChem CID 54328343) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
PubChem CID54328343
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(=C)C(=O)O
InChIInChI=1S/C15H18O8/c1-8(2)13(18)21-6-11(7-22-14(19)9(3)4)23-15(20)10(5)12(16)17/h11H,1,3,5-7H2,2,4H3,(H,16,17)
InChIKeySWNVNEQIJDHRMB-UHFFFAOYSA-N
XLogP0.78
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
(Z)-4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]-4-oxobut-2-enoic acid
CID 87307378
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
2,3-bis(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 102099810
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
ethyl 2-methylidene-4,5-bis(2-methylprop-2-enoyloxy)pentanoate
CID 67882893
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 164782011

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid?
The IUPAC name of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid (CID 54328343) is 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid.
What is the SMILES notation for 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid?
The canonical SMILES for 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(=C)C(=O)O.
What is the InChIKey of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid?
The InChIKey is SWNVNEQIJDHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-8(2)13(18)21-6-11(7-22-14(19)9(3)4)23-15(20)10(5)12(16)17/h11H,1,3,5-7H2,2,4H3,(H,16,17).
What are the key properties of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid?
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid has a molecular weight of 326.30 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid is sourced from PubChem (CID 54328343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).