5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

C14H16O2 — CID 123761342

IUPAC5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=C(C2=CC=CC(C(=O)O)C2)CC1
InChIInChI=1S/C14H16O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14(15)16/h2-5,7,13H,6,8-9H2,1H3,(H,15,16)
InChIKeyGEHGKMMKRIUNTG-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.24
Rot. Bonds2

About 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 123761342) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID123761342
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=C(C2=CC=CC(C(=O)O)C2)CC1
InChIInChI=1S/C14H16O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14(15)16/h2-5,7,13H,6,8-9H2,1H3,(H,15,16)
InChIKeyGEHGKMMKRIUNTG-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 123761342) is 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is CC1=CC=C(C2=CC=CC(C(=O)O)C2)CC1.
What is the InChIKey of 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GEHGKMMKRIUNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14(15)16/h2-5,7,13H,6,8-9H2,1H3,(H,15,16).
What are the key properties of 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 123761342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).