3-(3-methoxyphenyl)cycloheptan-1-one

C14H18O2 — CID 64505032

IUPAC3-(3-methoxyphenyl)cycloheptan-1-one
SMILESCOc1cccc(C2CCCCC(=O)C2)c1
InChIInChI=1S/C14H18O2/c1-16-14-8-4-6-12(10-14)11-5-2-3-7-13(15)9-11/h4,6,8,10-11H,2-3,5,7,9H2,1H3
InChIKeyAFRNAWANIRPPAD-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.31
Rot. Bonds2

About 3-(3-methoxyphenyl)cycloheptan-1-one

3-(3-methoxyphenyl)cycloheptan-1-one (PubChem CID 64505032) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)cycloheptan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)cycloheptan-1-one
PubChem CID64505032
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(3-methoxyphenyl)cycloheptan-1-one
SMILESCOc1cccc(C2CCCCC(=O)C2)c1
InChIInChI=1S/C14H18O2/c1-16-14-8-4-6-12(10-14)11-5-2-3-7-13(15)9-11/h4,6,8,10-11H,2-3,5,7,9H2,1H3
InChIKeyAFRNAWANIRPPAD-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
CID 64506215
7-(3-methoxyphenyl)azepan-2-one
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3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
carbanide;1-cyclopropyl-3-methoxybenzene;tungsten
CID 169265135
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
3-(3-methoxyphenoxy)cyclohexan-1-one
CID 79618587
(3R)-3-phenylcyclohexan-1-one
CID 11041212
6-cyclopentyl-2-methoxycyclohepta-2,4,6-trien-1-one
CID 146179008
1-methoxy-3-(4-methylidenecyclohexyl)benzene
CID 89380194
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
3-(3-oxocyclohexyl)benzoic acid
CID 115030552

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)cycloheptan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)cycloheptan-1-one (CID 64505032) is 3-(3-methoxyphenyl)cycloheptan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)cycloheptan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)cycloheptan-1-one is COc1cccc(C2CCCCC(=O)C2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)cycloheptan-1-one?
The InChIKey is AFRNAWANIRPPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-16-14-8-4-6-12(10-14)11-5-2-3-7-13(15)9-11/h4,6,8,10-11H,2-3,5,7,9H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)cycloheptan-1-one?
3-(3-methoxyphenyl)cycloheptan-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)cycloheptan-1-one is sourced from PubChem (CID 64505032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).