12-(3-carboxyprop-2-enoyloxy)octadecanoic acid

C22H38O6 — CID 54027120

IUPAC12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)OC(=O)C=CC(=O)O
InChIInChI=1S/C22H38O6/c1-2-3-4-11-14-19(28-22(27)18-17-21(25)26)15-12-9-7-5-6-8-10-13-16-20(23)24/h17-19H,2-16H2,1H3,(H,23,24)(H,25,26)
InChIKeyLCZBBCBJKYJKPX-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.49
Rot. Bonds19

About 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid

12-(3-carboxyprop-2-enoyloxy)octadecanoic acid (PubChem CID 54027120) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid.

Molecular Properties

Compound Name12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
PubChem CID54027120
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)OC(=O)C=CC(=O)O
InChIInChI=1S/C22H38O6/c1-2-3-4-11-14-19(28-22(27)18-17-21(25)26)15-12-9-7-5-6-8-10-13-16-20(23)24/h17-19H,2-16H2,1H3,(H,23,24)(H,25,26)
InChIKeyLCZBBCBJKYJKPX-UHFFFAOYSA-N
XLogP5.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
CID 87993964
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid?
The IUPAC name of 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid (CID 54027120) is 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid.
What is the SMILES notation for 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid?
The canonical SMILES for 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid is CCCCCCC(CCCCCCCCCCC(=O)O)OC(=O)C=CC(=O)O.
What is the InChIKey of 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid?
The InChIKey is LCZBBCBJKYJKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-2-3-4-11-14-19(28-22(27)18-17-21(25)26)15-12-9-7-5-6-8-10-13-16-20(23)24/h17-19H,2-16H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid?
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid has a molecular weight of 398.54 g/mol, XLogP of 5.49, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-carboxyprop-2-enoyloxy)octadecanoic acid is sourced from PubChem (CID 54027120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).