(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate

C12H20O2 — CID 91748679

IUPAC(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C(C)C)CCC1C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h7-9,12H,5-6H2,1-4H3
InChIKeyKLARWHVVPTTYEW-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate

(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate (PubChem CID 91748679) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate
PubChem CID91748679
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C(C)C)CCC1C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h7-9,12H,5-6H2,1-4H3
InChIKeyKLARWHVVPTTYEW-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) 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 (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate (CID 91748679) is (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate is CC(=O)OC1C=C(C(C)C)CCC1C.
What is the InChIKey of (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate?
The InChIKey is KLARWHVVPTTYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h7-9,12H,5-6H2,1-4H3.
What are the key properties of (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate?
(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 91748679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).