1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone

C14H22O2 — CID 103451153

IUPAC1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone
SMILESCC1CC=C(C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C14H22O2/c1-11-2-4-13(5-3-11)14(15)10-12-6-8-16-9-7-12/h4,11-12H,2-3,5-10H2,1H3
InChIKeyHFFYFHVGVWUCFQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds3

About 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone

1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone (PubChem CID 103451153) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone
PubChem CID103451153
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone
SMILESCC1CC=C(C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C14H22O2/c1-11-2-4-13(5-3-11)14(15)10-12-6-8-16-9-7-12/h4,11-12H,2-3,5-10H2,1H3
InChIKeyHFFYFHVGVWUCFQ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone (CID 103451153) is 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone is CC1CC=C(C(=O)CC2CCOCC2)CC1.
What is the InChIKey of 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is HFFYFHVGVWUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11-2-4-13(5-3-11)14(15)10-12-6-8-16-9-7-12/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone?
1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 103451153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).