1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone

C16H18O2 — CID 68546835

IUPAC1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone
SMILESCOc1ccc(C2=CC(C)=C(C)C2)c(C(C)=O)c1
InChIInChI=1S/C16H18O2/c1-10-7-13(8-11(10)2)15-6-5-14(18-4)9-16(15)12(3)17/h5-7,9H,8H2,1-4H3
InChIKeyVHHBNWAWFZCJNR-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.02
Rot. Bonds3

About 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone

1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone (PubChem CID 68546835) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone
PubChem CID68546835
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone
SMILESCOc1ccc(C2=CC(C)=C(C)C2)c(C(C)=O)c1
InChIInChI=1S/C16H18O2/c1-10-7-13(8-11(10)2)15-6-5-14(18-4)9-16(15)12(3)17/h5-7,9H,8H2,1-4H3
InChIKeyVHHBNWAWFZCJNR-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone
CID 68551221
1-[2-(4-fluorophenyl)-5-methoxyphenyl]ethanone
CID 175647071
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
1-[2-(2,4-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647044
1-[2-(2,5-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647048
2-acetyl-5-methoxybenzenecarbodithioic acid
CID 101216165
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))
CID 139070317
2-(2,3-difluoro-4-methylphenyl)-5-methoxybenzoic acid
CID 107514003
2-(4-fluoro-2-methylphenyl)-5-methoxybenzoic acid
CID 54912716
5-methoxy-2-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405469

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone?
The IUPAC name of 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone (CID 68546835) is 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone?
The canonical SMILES for 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone is COc1ccc(C2=CC(C)=C(C)C2)c(C(C)=O)c1.
What is the InChIKey of 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone?
The InChIKey is VHHBNWAWFZCJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-10-7-13(8-11(10)2)15-6-5-14(18-4)9-16(15)12(3)17/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone?
1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone has a molecular weight of 242.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-5-methoxyphenyl]ethanone is sourced from PubChem (CID 68546835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).