1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

C15H16O2 — CID 70700084

IUPAC1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=C(c2ccccc2)CC1(C)C(=O)O
InChIInChI=1S/C15H16O2/c1-11-8-9-13(10-15(11,2)14(16)17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyYBJFMTLUDIDIRP-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.51
Rot. Bonds2

About 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70700084) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70700084
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=C(c2ccccc2)CC1(C)C(=O)O
InChIInChI=1S/C15H16O2/c1-11-8-9-13(10-15(11,2)14(16)17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyYBJFMTLUDIDIRP-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
CID 174448664
3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991680
1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699547
1-(4-phenylcyclohexa-1,3-dien-1-yl)ethanone
CID 163869651
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
CID 22602192
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
1-(hydroxymethyl)-5-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 174545418
5-methoxy-5-methyl-1-phenylcyclohexa-1,3-diene
CID 150430637

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 70700084) is 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC=C(c2ccccc2)CC1(C)C(=O)O.
What is the InChIKey of 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YBJFMTLUDIDIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-11-8-9-13(10-15(11,2)14(16)17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17).
What are the key properties of 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70700084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).