(2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate

C12H18O2 — CID 122395885

IUPAC(2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate
SMILESC=CC1=CCCCCC1(C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-4-11-8-6-5-7-9-12(11,3)14-10(2)13/h4,8H,1,5-7,9H2,2-3H3
InChIKeyIAABECJOUVVDCK-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds2

About (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate

(2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate (PubChem CID 122395885) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate.

Molecular Properties

Compound Name(2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate
PubChem CID122395885
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate
SMILESC=CC1=CCCCCC1(C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-4-11-8-6-5-7-9-12(11,3)14-10(2)13/h4,8H,1,5-7,9H2,2-3H3
InChIKeyIAABECJOUVVDCK-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-ethenyl-1-methylcyclohept-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

[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
CID 11287016
p-Mentha-2,8-dien-1-yl acetate
CID 72784810
1-Bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate
CID 13113850
2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one
CID 73312367
p-Mentha-1 (7),5-dien-8-ol acetate
CID 129805482
2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one
CID 134963574
[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
CID 135038314
[5-(2,5-Dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
2-decyl-2,4-dimethyl-3H-pyran-6-one
CID 100943792
2-(4-Methylcyclohexa-1,3-dien-1-yl)propan-2-yl acetate
CID 14965354
ethyl (2E,4E)-10-ethoxy-3,7,10-trimethyldodeca-2,4-dienoate
CID 21521987
methyl (2E,4E)-10-ethoxy-3,7,10-trimethylundeca-2,4-dienoate
CID 21522012

Frequently Asked Questions

What is the IUPAC name of (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate?
The IUPAC name of (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate (CID 122395885) is (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate.
What is the SMILES notation for (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate?
The canonical SMILES for (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate is C=CC1=CCCCCC1(C)OC(C)=O.
What is the InChIKey of (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate?
The InChIKey is IAABECJOUVVDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-11-8-6-5-7-9-12(11,3)14-10(2)13/h4,8H,1,5-7,9H2,2-3H3.
What are the key properties of (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate?
(2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate has a molecular weight of 194.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenyl-1-methylcyclohept-2-en-1-yl) acetate is sourced from PubChem (CID 122395885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).