[4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate

C12H16O3 — CID 166447324

IUPAC[4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate
SMILESCC(=O)OC1=CC=C(C(C)O)CC=C1C
InChIInChI=1S/C12H16O3/c1-8-4-5-11(9(2)13)6-7-12(8)15-10(3)14/h4,6-7,9,13H,5H2,1-3H3
InChIKeyINDJKPCJKYELNN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.09
Rot. Bonds2

About [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate

[4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate (PubChem CID 166447324) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate.

Molecular Properties

Compound Name[4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate
PubChem CID166447324
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate
SMILESCC(=O)OC1=CC=C(C(C)O)CC=C1C
InChIInChI=1S/C12H16O3/c1-8-4-5-11(9(2)13)6-7-12(8)15-10(3)14/h4,6-7,9,13H,5H2,1-3H3
InChIKeyINDJKPCJKYELNN-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-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 [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate?
The IUPAC name of [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate (CID 166447324) is [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate.
What is the SMILES notation for [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate?
The canonical SMILES for [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate is CC(=O)OC1=CC=C(C(C)O)CC=C1C.
What is the InChIKey of [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate?
The InChIKey is INDJKPCJKYELNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-4-5-11(9(2)13)6-7-12(8)15-10(3)14/h4,6-7,9,13H,5H2,1-3H3.
What are the key properties of [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate?
[4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxyethyl)-7-methylcyclohepta-1,3,6-trien-1-yl] acetate is sourced from PubChem (CID 166447324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).