(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate

C9H12O3 — CID 18320359

IUPAC(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate
SMILESCC1(C)C=CC(=O)C(OC=O)C1
InChIInChI=1S/C9H12O3/c1-9(2)4-3-7(11)8(5-9)12-6-10/h3-4,6,8H,5H2,1-2H3
InChIKeyGENHCSWRZWMZBY-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate

(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate (PubChem CID 18320359) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate
PubChem CID18320359
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate
SMILESCC1(C)C=CC(=O)C(OC=O)C1
InChIInChI=1S/C9H12O3/c1-9(2)4-3-7(11)8(5-9)12-6-10/h3-4,6,8H,5H2,1-2H3
InChIKeyGENHCSWRZWMZBY-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate 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

(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) butanoate
CID 18320264
6-ethenyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320097
5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide
CID 140979530
6-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320134
6-(1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320357
6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 140979496
4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one
CID 140979475
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 141351515
4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
CID 18320290
(1aS,4aR,8aR)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one
CID 11481130
4,4-dimethyl-6-(1,3-thiazol-2-yl)cyclohex-2-en-1-one
CID 18320148

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate?
The IUPAC name of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate (CID 18320359) is (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate.
What is the SMILES notation for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate?
The canonical SMILES for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate is CC1(C)C=CC(=O)C(OC=O)C1.
What is the InChIKey of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate?
The InChIKey is GENHCSWRZWMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)4-3-7(11)8(5-9)12-6-10/h3-4,6,8H,5H2,1-2H3.
What are the key properties of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate?
(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate is sourced from PubChem (CID 18320359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).