2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone

C16H22O2 — CID 71409518

IUPAC2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone
SMILESCOC1(CC(=O)c2ccccc2)CCC(C)CC1
InChIInChI=1S/C16H22O2/c1-13-8-10-16(18-2,11-9-13)12-15(17)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyIPXWQTQSEDVUGP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.85
Rot. Bonds4

About 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone

2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone (PubChem CID 71409518) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone
PubChem CID71409518
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone
SMILESCOC1(CC(=O)c2ccccc2)CCC(C)CC1
InChIInChI=1S/C16H22O2/c1-13-8-10-16(18-2,11-9-13)12-15(17)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyIPXWQTQSEDVUGP-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone?
The IUPAC name of 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone (CID 71409518) is 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone.
What is the SMILES notation for 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone?
The canonical SMILES for 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone is COC1(CC(=O)c2ccccc2)CCC(C)CC1.
What is the InChIKey of 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone?
The InChIKey is IPXWQTQSEDVUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13-8-10-16(18-2,11-9-13)12-15(17)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone?
2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone has a molecular weight of 246.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone is sourced from PubChem (CID 71409518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).