5-hexyl-2-methylidenetridecanoic acid

C20H38O2 — CID 88921058

IUPAC5-hexyl-2-methylidenetridecanoic acid
SMILESC=C(CCC(CCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C20H38O2/c1-4-6-8-10-11-13-15-19(14-12-9-7-5-2)17-16-18(3)20(21)22/h19H,3-17H2,1-2H3,(H,21,22)
InChIKeyIZTCKOMKVWPKAZ-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.74
Rot. Bonds16

About 5-hexyl-2-methylidenetridecanoic acid

5-hexyl-2-methylidenetridecanoic acid (PubChem CID 88921058) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 5-hexyl-2-methylidenetridecanoic acid.

Molecular Properties

Compound Name5-hexyl-2-methylidenetridecanoic acid
PubChem CID88921058
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name5-hexyl-2-methylidenetridecanoic acid
SMILESC=C(CCC(CCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C20H38O2/c1-4-6-8-10-11-13-15-19(14-12-9-7-5-2)17-16-18(3)20(21)22/h19H,3-17H2,1-2H3,(H,21,22)
InChIKeyIZTCKOMKVWPKAZ-UHFFFAOYSA-N
XLogP6.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

8-ethyl-2-methylidenehenicosanoic acid
CID 23001942
5-decylpentadec-1-en-2-ol
CID 177206420
5-ethyl-2-methylidenenonanoic acid;9-methyl-2-methylidenedecanoic acid
CID 87527831
4-decyl-11-pentylnonadecanoic acid
CID 57279723
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
8,9-dibromo-2-methylideneoctadecanoic acid
CID 22753991
(9R,10R)-9,10-dibromo-2-methylideneoctadecanoic acid
CID 129383070
9,10-dibromo-2-methylideneheptadecanoic acid
CID 22753976
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
2-methylidenehexanoic acid;zinc
CID 174824467
4-hexyldecanamide
CID 129239397

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-methylidenetridecanoic acid?
The IUPAC name of 5-hexyl-2-methylidenetridecanoic acid (CID 88921058) is 5-hexyl-2-methylidenetridecanoic acid.
What is the SMILES notation for 5-hexyl-2-methylidenetridecanoic acid?
The canonical SMILES for 5-hexyl-2-methylidenetridecanoic acid is C=C(CCC(CCCCCC)CCCCCCCC)C(=O)O.
What is the InChIKey of 5-hexyl-2-methylidenetridecanoic acid?
The InChIKey is IZTCKOMKVWPKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-6-8-10-11-13-15-19(14-12-9-7-5-2)17-16-18(3)20(21)22/h19H,3-17H2,1-2H3,(H,21,22).
What are the key properties of 5-hexyl-2-methylidenetridecanoic acid?
5-hexyl-2-methylidenetridecanoic acid has a molecular weight of 310.52 g/mol, XLogP of 6.74, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-methylidenetridecanoic acid is sourced from PubChem (CID 88921058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).