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

C15H16O2 — CID 70699547

IUPAC1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C15H16O2/c1-2-15(14(16)17)10-6-9-13(11-15)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,16,17)
InChIKeyLWMCWTLFTSMIHE-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.51
Rot. Bonds3

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

1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70699547) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70699547
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C15H16O2/c1-2-15(14(16)17)10-6-9-13(11-15)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,16,17)
InChIKeyLWMCWTLFTSMIHE-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 70699547) is 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(C(=O)O)C=CC=C(c2ccccc2)C1.
What is the InChIKey of 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LWMCWTLFTSMIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-15(14(16)17)10-6-9-13(11-15)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70699547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).