(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(CC(C(=O)C=C1)OC=O)C
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
LogP1.80
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(CC(C(=O)C=C1)OC=O)C
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
XLogP1.80
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity228

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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(CC(C(=O)C=C1)OC=O)C.
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 1.80, 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).