(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate

C12H18O2 — CID 72784810

IUPAC(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
SMILESC=C(C)C1C=CC(C)(OC(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5,7,11H,1,6,8H2,2-4H3
InChIKeyUYKRLPCOIHAEFQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate

(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate (PubChem CID 72784810) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
PubChem CID72784810
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
SMILESC=C(C)C1C=CC(C)(OC(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5,7,11H,1,6,8H2,2-4H3
InChIKeyUYKRLPCOIHAEFQ-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 (1-methyl-4-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

Related Compounds

Carvyl acetate
CID 7335
Terpinyl propionate
CID 62328
alpha-Terpinyl acetate
CID 111037
Terpinyl isobutyrate
CID 522673
Perillyl acetate
CID 61780
alpha-Terpinyl butyrate
CID 578423
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Terpinyl isovalerate
CID 585911
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Terpinene 4-acetate
CID 20960

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate (CID 72784810) is (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate is C=C(C)C1C=CC(C)(OC(C)=O)CC1.
What is the InChIKey of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The InChIKey is UYKRLPCOIHAEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5,7,11H,1,6,8H2,2-4H3.
What are the key properties of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
(1-methyl-4-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 (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 72784810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).