11-(1-carboxyethenyl)henicosanedioic acid

C24H42O6 — CID 19780595

IUPAC11-(1-carboxyethenyl)henicosanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O
InChIInChI=1S/C24H42O6/c1-20(24(29)30)21(16-12-8-4-2-6-10-14-18-22(25)26)17-13-9-5-3-7-11-15-19-23(27)28/h21H,1-19H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyMBZPZRRFBRSVEK-UHFFFAOYSA-N
MW426.59 g/mol
LogP6.43
Rot. Bonds22

About 11-(1-carboxyethenyl)henicosanedioic acid

11-(1-carboxyethenyl)henicosanedioic acid (PubChem CID 19780595) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 11-(1-carboxyethenyl)henicosanedioic acid.

Molecular Properties

Compound Name11-(1-carboxyethenyl)henicosanedioic acid
PubChem CID19780595
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name11-(1-carboxyethenyl)henicosanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O
InChIInChI=1S/C24H42O6/c1-20(24(29)30)21(16-12-8-4-2-6-10-14-18-22(25)26)17-13-9-5-3-7-11-15-19-23(27)28/h21H,1-19H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyMBZPZRRFBRSVEK-UHFFFAOYSA-N
XLogP6.43
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

henicosane-1,11,21-tricarboxylic acid
CID 12632759
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
2-methylidene-3-pentyloctanoic acid
CID 87510029
2-methylidene-3-propylnonadecanoic acid
CID 174308550
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
11-hydroxydodec-11-enoic acid
CID 23566131
heptakis(decanedioic acid);ethene
CID 173236204
2-ethylhexadecanedioic acid
CID 88785674
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 11-(1-carboxyethenyl)henicosanedioic acid?
The IUPAC name of 11-(1-carboxyethenyl)henicosanedioic acid (CID 19780595) is 11-(1-carboxyethenyl)henicosanedioic acid.
What is the SMILES notation for 11-(1-carboxyethenyl)henicosanedioic acid?
The canonical SMILES for 11-(1-carboxyethenyl)henicosanedioic acid is C=C(C(=O)O)C(CCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-(1-carboxyethenyl)henicosanedioic acid?
The InChIKey is MBZPZRRFBRSVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6/c1-20(24(29)30)21(16-12-8-4-2-6-10-14-18-22(25)26)17-13-9-5-3-7-11-15-19-23(27)28/h21H,1-19H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 11-(1-carboxyethenyl)henicosanedioic acid?
11-(1-carboxyethenyl)henicosanedioic acid has a molecular weight of 426.59 g/mol, XLogP of 6.43, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-carboxyethenyl)henicosanedioic acid is sourced from PubChem (CID 19780595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).