3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid

C18H22O2 — CID 151043879

IUPAC3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid
SMILESCC1=CC=CCC1(C)CCc1cccc(C(=O)O)c1C
InChIInChI=1S/C18H22O2/c1-13-7-4-5-11-18(13,3)12-10-15-8-6-9-16(14(15)2)17(19)20/h4-9H,10-12H2,1-3H3,(H,19,20)
InChIKeyMCQUYKKFGUXGCE-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.54
Rot. Bonds4

About 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid

3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid (PubChem CID 151043879) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid
PubChem CID151043879
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid
SMILESCC1=CC=CCC1(C)CCc1cccc(C(=O)O)c1C
InChIInChI=1S/C18H22O2/c1-13-7-4-5-11-18(13,3)12-10-15-8-6-9-16(14(15)2)17(19)20/h4-9H,10-12H2,1-3H3,(H,19,20)
InChIKeyMCQUYKKFGUXGCE-UHFFFAOYSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid
CID 151536342
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
bis(2-methyl-3-propylphenyl)methanone
CID 172692899
2-ethylbenzoic acid;tungsten
CID 23518478
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-(2-oxobutyl)benzoic acid
CID 12758327

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid?
The IUPAC name of 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid (CID 151043879) is 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid is CC1=CC=CCC1(C)CCc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid?
The InChIKey is MCQUYKKFGUXGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-13-7-4-5-11-18(13,3)12-10-15-8-6-9-16(14(15)2)17(19)20/h4-9H,10-12H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid?
3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid has a molecular weight of 270.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 151043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).