5-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H10O2 — CID 14219118

IUPAC5-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)=CCC1
InChIInChI=1S/C8H10O2/c1-6-3-2-4-7(5-6)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyZMINEZFCGZFCHP-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.74
Rot. Bonds1

About 5-methylcyclohexa-1,5-diene-1-carboxylic acid

5-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 14219118) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 5-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID14219118
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name5-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)=CCC1
InChIInChI=1S/C8H10O2/c1-6-3-2-4-7(5-6)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyZMINEZFCGZFCHP-UHFFFAOYSA-N
XLogP1.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 6436344
(2E)-2-Methyl-2-pentenedioic acid
CID 6368126
(2E)-2-propylpenta-2,4-dienoic acid
CID 6441809
2-Hexenoic acid, 2-methyl-
CID 5282650
(E)-2,6-Dimethyl-2,5-heptadienoic acid
CID 15885837
Thujic acid
CID 72620
2-Ethylhex-2-enoic acid
CID 6435902
3-(Cyclohex-1-en-1-yl)acrylic acid
CID 5358361
(Z)-2-methylpent-2-enedioic acid
CID 5787763
2-Methylhex-2-enoic acid
CID 120086

Frequently Asked Questions

What is the IUPAC name of 5-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 14219118) is 5-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1=CC(C(=O)O)=CCC1.
What is the InChIKey of 5-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is ZMINEZFCGZFCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-3-2-4-7(5-6)8(9)10/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 5-methylcyclohexa-1,5-diene-1-carboxylic acid?
5-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 138.17 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 14219118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).