8-(2-octylcyclopropen-1-yl)octanoic acid

C19H34O2 — CID 12921

IUPAC8-(2-octylcyclopropen-1-yl)octanoic acid
SMILESCCCCCCCCC1=C(CCCCCCCC(=O)O)C1
InChIInChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
InChIKeyPQRKPYLNZGDCFH-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.25
Rot. Bonds15

About 8-(2-octylcyclopropen-1-yl)octanoic acid

8-(2-octylcyclopropen-1-yl)octanoic acid (PubChem CID 12921) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 8-(2-octylcyclopropen-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(2-octylcyclopropen-1-yl)octanoic acid
PubChem CID12921
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name8-(2-octylcyclopropen-1-yl)octanoic acid
SMILESCCCCCCCCC1=C(CCCCCCCC(=O)O)C1
InChIInChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
InChIKeyPQRKPYLNZGDCFH-UHFFFAOYSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-octylcyclopropen-1-yl)octanoic acid?
The IUPAC name of 8-(2-octylcyclopropen-1-yl)octanoic acid (CID 12921) is 8-(2-octylcyclopropen-1-yl)octanoic acid.
What is the SMILES notation for 8-(2-octylcyclopropen-1-yl)octanoic acid?
The canonical SMILES for 8-(2-octylcyclopropen-1-yl)octanoic acid is CCCCCCCCC1=C(CCCCCCCC(=O)O)C1.
What is the InChIKey of 8-(2-octylcyclopropen-1-yl)octanoic acid?
The InChIKey is PQRKPYLNZGDCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21).
What are the key properties of 8-(2-octylcyclopropen-1-yl)octanoic acid?
8-(2-octylcyclopropen-1-yl)octanoic acid has a molecular weight of 294.48 g/mol, XLogP of 6.25, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-octylcyclopropen-1-yl)octanoic acid is sourced from PubChem (CID 12921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).