2,3-dihexylcycloprop-2-ene-1-carboxylic acid

C16H28O2 — CID 536231

IUPAC2,3-dihexylcycloprop-2-ene-1-carboxylic acid
SMILESCCCCCCC1=C(CCCCCC)C1C(=O)O
InChIInChI=1S/C16H28O2/c1-3-5-7-9-11-13-14(15(13)16(17)18)12-10-8-6-4-2/h15H,3-12H2,1-2H3,(H,17,18)
InChIKeyHIZHTBNZCIJIHX-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.94
Rot. Bonds11

About 2,3-dihexylcycloprop-2-ene-1-carboxylic acid

2,3-dihexylcycloprop-2-ene-1-carboxylic acid (PubChem CID 536231) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2,3-dihexylcycloprop-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihexylcycloprop-2-ene-1-carboxylic acid
PubChem CID536231
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2,3-dihexylcycloprop-2-ene-1-carboxylic acid
SMILESCCCCCCC1=C(CCCCCC)C1C(=O)O
InChIInChI=1S/C16H28O2/c1-3-5-7-9-11-13-14(15(13)16(17)18)12-10-8-6-4-2/h15H,3-12H2,1-2H3,(H,17,18)
InChIKeyHIZHTBNZCIJIHX-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.94
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'}

Analyze 2,3-dihexylcycloprop-2-ene-1-carboxylic 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 2,3-dihexylcycloprop-2-ene-1-carboxylic acid?
The IUPAC name of 2,3-dihexylcycloprop-2-ene-1-carboxylic acid (CID 536231) is 2,3-dihexylcycloprop-2-ene-1-carboxylic acid.
What is the SMILES notation for 2,3-dihexylcycloprop-2-ene-1-carboxylic acid?
The canonical SMILES for 2,3-dihexylcycloprop-2-ene-1-carboxylic acid is CCCCCCC1=C(CCCCCC)C1C(=O)O.
What is the InChIKey of 2,3-dihexylcycloprop-2-ene-1-carboxylic acid?
The InChIKey is HIZHTBNZCIJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-5-7-9-11-13-14(15(13)16(17)18)12-10-8-6-4-2/h15H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 2,3-dihexylcycloprop-2-ene-1-carboxylic acid?
2,3-dihexylcycloprop-2-ene-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexylcycloprop-2-ene-1-carboxylic acid is sourced from PubChem (CID 536231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).