(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate

C12H18O2 — CID 7335

IUPAC(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
SMILESC=C(C)C1CC=C(C)C(OC(C)=O)C1
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3
InChIKeyYTHRBOFHFYZBRJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate

(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate (PubChem CID 7335) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
PubChem CID7335
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
SMILESC=C(C)C1CC=C(C)C(OC(C)=O)C1
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3
InChIKeyYTHRBOFHFYZBRJ-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-methyl-5-prop-1-en-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 (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate (CID 7335) is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate is C=C(C)C1CC=C(C)C(OC(C)=O)C1.
What is the InChIKey of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The InChIKey is YTHRBOFHFYZBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3.
What are the key properties of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 7335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).