2-prop-1-enylideneoct-7-ynoic acid

C11H14O2 — CID 10845046

IUPAC2-prop-1-enylideneoct-7-ynoic acid
SMILESC#CCCCCC(=C=CC)C(=O)O
InChIInChI=1S/C11H14O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h1,4H,5-7,9H2,2H3,(H,12,13)
InChIKeyFKOKPKAJTKJLBF-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.37
Rot. Bonds5

About 2-prop-1-enylideneoct-7-ynoic acid

2-prop-1-enylideneoct-7-ynoic acid (PubChem CID 10845046) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-prop-1-enylideneoct-7-ynoic acid.

Molecular Properties

Compound Name2-prop-1-enylideneoct-7-ynoic acid
PubChem CID10845046
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-prop-1-enylideneoct-7-ynoic acid
SMILESC#CCCCCC(=C=CC)C(=O)O
InChIInChI=1S/C11H14O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h1,4H,5-7,9H2,2H3,(H,12,13)
InChIKeyFKOKPKAJTKJLBF-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-1-enylideneoct-7-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-enylideneoct-7-ynoic acid?
The IUPAC name of 2-prop-1-enylideneoct-7-ynoic acid (CID 10845046) is 2-prop-1-enylideneoct-7-ynoic acid.
What is the SMILES notation for 2-prop-1-enylideneoct-7-ynoic acid?
The canonical SMILES for 2-prop-1-enylideneoct-7-ynoic acid is C#CCCCCC(=C=CC)C(=O)O.
What is the InChIKey of 2-prop-1-enylideneoct-7-ynoic acid?
The InChIKey is FKOKPKAJTKJLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h1,4H,5-7,9H2,2H3,(H,12,13).
What are the key properties of 2-prop-1-enylideneoct-7-ynoic acid?
2-prop-1-enylideneoct-7-ynoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-enylideneoct-7-ynoic acid is sourced from PubChem (CID 10845046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).