2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid

C16H18O2 — CID 163529094

IUPAC2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid
SMILESCc1ccc(C2=CC=C(CC(=O)O)CC2)cc1C
InChIInChI=1S/C16H18O2/c1-11-3-6-15(9-12(11)2)14-7-4-13(5-8-14)10-16(17)18/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,17,18)
InChIKeyDRJFTGTVAVBWQK-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.88
Rot. Bonds3

About 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid

2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid (PubChem CID 163529094) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid
PubChem CID163529094
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid
SMILESCc1ccc(C2=CC=C(CC(=O)O)CC2)cc1C
InChIInChI=1S/C16H18O2/c1-11-3-6-15(9-12(11)2)14-7-4-13(5-8-14)10-16(17)18/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,17,18)
InChIKeyDRJFTGTVAVBWQK-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid
CID 28808487
2-[2-(3,4-dimethylphenyl)phenyl]acetic acid
CID 82107017
2-[2-(3,4-dimethylphenyl)-3-pyridinyl]acetic acid
CID 117001590
4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile
CID 71012723
2-[4-[3-(3,4-dimethylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]acetic acid
CID 166249485
2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid
CID 82128624
2-[2-amino-5-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 174620531
2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180935
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403
2-[3-(3,4-dimethylphenyl)-6-propan-2-ylimidazo[2,1-b][1,3]thiazol-5-yl]acetic acid
CID 82062331
2-[2-(3,4-dimethylphenyl)-1-methylbenzimidazol-5-yl]acetic acid
CID 82142040
2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid
CID 89297544

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid (CID 163529094) is 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid is Cc1ccc(C2=CC=C(CC(=O)O)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid?
The InChIKey is DRJFTGTVAVBWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-11-3-6-15(9-12(11)2)14-7-4-13(5-8-14)10-16(17)18/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid?
2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid has a molecular weight of 242.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid is sourced from PubChem (CID 163529094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).