(3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate

C16H28O2 — CID 54514551

IUPAC(3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate
SMILESCCCC=CCC1CCC(C)(OC(C)=O)C1(C)C
InChIInChI=1S/C16H28O2/c1-6-7-8-9-10-14-11-12-16(5,15(14,3)4)18-13(2)17/h8-9,14H,6-7,10-12H2,1-5H3
InChIKeyYLMKLFBBHVNZQO-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.49
Rot. Bonds5

About (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate

(3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate (PubChem CID 54514551) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate.

Molecular Properties

Compound Name(3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate
PubChem CID54514551
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate
SMILESCCCC=CCC1CCC(C)(OC(C)=O)C1(C)C
InChIInChI=1S/C16H28O2/c1-6-7-8-9-10-14-11-12-16(5,15(14,3)4)18-13(2)17/h8-9,14H,6-7,10-12H2,1-5H3
InChIKeyYLMKLFBBHVNZQO-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate 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 (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate?
The IUPAC name of (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate (CID 54514551) is (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate.
What is the SMILES notation for (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate?
The canonical SMILES for (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate is CCCC=CCC1CCC(C)(OC(C)=O)C1(C)C.
What is the InChIKey of (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate?
The InChIKey is YLMKLFBBHVNZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-7-8-9-10-14-11-12-16(5,15(14,3)4)18-13(2)17/h8-9,14H,6-7,10-12H2,1-5H3.
What are the key properties of (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate?
(3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate has a molecular weight of 252.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hex-2-enyl-1,2,2-trimethylcyclopentyl) acetate is sourced from PubChem (CID 54514551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).