1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C16H18O2 — CID 175370493

IUPAC1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC(c2ccccc2)=CC1C
InChIInChI=1S/C16H18O2/c1-3-16(15(17)18)10-9-14(11-12(16)2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,17,18)
InChIKeyFYADUJLKSBDGCL-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.76
Rot. Bonds3

About 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175370493) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175370493
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC(c2ccccc2)=CC1C
InChIInChI=1S/C16H18O2/c1-3-16(15(17)18)10-9-14(11-12(16)2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,17,18)
InChIKeyFYADUJLKSBDGCL-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991470
6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 126737103
2-(6-chloro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 174698946
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991370
6-hydroxy-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174490468
6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 175334919
1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991641
6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
CID 88638911
9a-methyl-3-phenyl-4aH-anthracene-9,10-dione
CID 70960677
methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 170991837
2-(1-ethyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)thiophene
CID 174611653

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 175370493) is 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(C(=O)O)C=CC(c2ccccc2)=CC1C.
What is the InChIKey of 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FYADUJLKSBDGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-3-16(15(17)18)10-9-14(11-12(16)2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175370493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).