2-cyclopentylhex-4-ynoic acid

C11H16O2 — CID 112569276

IUPAC2-cyclopentylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)C1CCCC1
InChIInChI=1S/C11H16O2/c1-2-3-8-10(11(12)13)9-6-4-5-7-9/h9-10H,4-8H2,1H3,(H,12,13)
InChIKeyKSPVJSSCIAPTTM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds3

About 2-cyclopentylhex-4-ynoic acid

2-cyclopentylhex-4-ynoic acid (PubChem CID 112569276) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-cyclopentylhex-4-ynoic acid.

Molecular Properties

Compound Name2-cyclopentylhex-4-ynoic acid
PubChem CID112569276
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-cyclopentylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)C1CCCC1
InChIInChI=1S/C11H16O2/c1-2-3-8-10(11(12)13)9-6-4-5-7-9/h9-10H,4-8H2,1H3,(H,12,13)
InChIKeyKSPVJSSCIAPTTM-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylhex-4-ynoic acid?
The IUPAC name of 2-cyclopentylhex-4-ynoic acid (CID 112569276) is 2-cyclopentylhex-4-ynoic acid.
What is the SMILES notation for 2-cyclopentylhex-4-ynoic acid?
The canonical SMILES for 2-cyclopentylhex-4-ynoic acid is CC#CCC(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentylhex-4-ynoic acid?
The InChIKey is KSPVJSSCIAPTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-8-10(11(12)13)9-6-4-5-7-9/h9-10H,4-8H2,1H3,(H,12,13).
What are the key properties of 2-cyclopentylhex-4-ynoic acid?
2-cyclopentylhex-4-ynoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylhex-4-ynoic acid is sourced from PubChem (CID 112569276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).