[3-(2-methylpropyl)-4-oxocyclohexyl] formate

C11H18O3 — CID 57179881

IUPAC[3-(2-methylpropyl)-4-oxocyclohexyl] formate
SMILESCC(C)CC1CC(OC=O)CCC1=O
InChIInChI=1S/C11H18O3/c1-8(2)5-9-6-10(14-7-12)3-4-11(9)13/h7-10H,3-6H2,1-2H3
InChIKeyLOHPKBVJMRLHML-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds4

About [3-(2-methylpropyl)-4-oxocyclohexyl] formate

[3-(2-methylpropyl)-4-oxocyclohexyl] formate (PubChem CID 57179881) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [3-(2-methylpropyl)-4-oxocyclohexyl] formate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-4-oxocyclohexyl] formate
PubChem CID57179881
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[3-(2-methylpropyl)-4-oxocyclohexyl] formate
SMILESCC(C)CC1CC(OC=O)CCC1=O
InChIInChI=1S/C11H18O3/c1-8(2)5-9-6-10(14-7-12)3-4-11(9)13/h7-10H,3-6H2,1-2H3
InChIKeyLOHPKBVJMRLHML-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
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 [3-(2-methylpropyl)-4-oxocyclohexyl] formate?
The IUPAC name of [3-(2-methylpropyl)-4-oxocyclohexyl] formate (CID 57179881) is [3-(2-methylpropyl)-4-oxocyclohexyl] formate.
What is the SMILES notation for [3-(2-methylpropyl)-4-oxocyclohexyl] formate?
The canonical SMILES for [3-(2-methylpropyl)-4-oxocyclohexyl] formate is CC(C)CC1CC(OC=O)CCC1=O.
What is the InChIKey of [3-(2-methylpropyl)-4-oxocyclohexyl] formate?
The InChIKey is LOHPKBVJMRLHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)5-9-6-10(14-7-12)3-4-11(9)13/h7-10H,3-6H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-4-oxocyclohexyl] formate?
[3-(2-methylpropyl)-4-oxocyclohexyl] formate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-4-oxocyclohexyl] formate is sourced from PubChem (CID 57179881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).