5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one

C18H26O2 — CID 123788448

IUPAC5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one
SMILESCCC1CCC(=O)C(CCc2cccc(OC)c2)CC1
InChIInChI=1S/C18H26O2/c1-3-14-7-10-16(18(19)12-9-14)11-8-15-5-4-6-17(13-15)20-2/h4-6,13-14,16H,3,7-12H2,1-2H3
InChIKeyXNYOGYRADJVRBS-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.41
Rot. Bonds5

About 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one

5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one (PubChem CID 123788448) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one.

Molecular Properties

Compound Name5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one
PubChem CID123788448
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one
SMILESCCC1CCC(=O)C(CCc2cccc(OC)c2)CC1
InChIInChI=1S/C18H26O2/c1-3-14-7-10-16(18(19)12-9-14)11-8-15-5-4-6-17(13-15)20-2/h4-6,13-14,16H,3,7-12H2,1-2H3
InChIKeyXNYOGYRADJVRBS-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 107852145
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CID 145337501
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
1-(cyclopent-3-en-1-ylmethoxymethyl)-3-methoxybenzene
CID 141398507
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62614928
3-ethyl-N-[2-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 103698599
formaldehyde;1-methoxy-4-methylbenzene;3-[2-(3-methoxyphenyl)ethyl]azepan-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one?
The IUPAC name of 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one (CID 123788448) is 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one.
What is the SMILES notation for 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one?
The canonical SMILES for 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one is CCC1CCC(=O)C(CCc2cccc(OC)c2)CC1.
What is the InChIKey of 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one?
The InChIKey is XNYOGYRADJVRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-14-7-10-16(18(19)12-9-14)11-8-15-5-4-6-17(13-15)20-2/h4-6,13-14,16H,3,7-12H2,1-2H3.
What are the key properties of 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one?
5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one is sourced from PubChem (CID 123788448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).