1-propylcyclohexa-2,4-diene-1-carboxylic acid

C10H14O2 — CID 21221967

IUPAC1-propylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C10H14O2/c1-2-6-10(9(11)12)7-4-3-5-8-10/h3-5,7H,2,6,8H2,1H3,(H,11,12)
InChIKeyRHRYVHICRLKJDI-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds3

About 1-propylcyclohexa-2,4-diene-1-carboxylic acid

1-propylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21221967) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-propylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-propylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21221967
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-propylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C10H14O2/c1-2-6-10(9(11)12)7-4-3-5-8-10/h3-5,7H,2,6,8H2,1H3,(H,11,12)
InChIKeyRHRYVHICRLKJDI-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-propylcyclohexa-2,4-diene-1-carboxylic acid (CID 21221967) is 1-propylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-propylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-propylcyclohexa-2,4-diene-1-carboxylic acid is CCCC1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-propylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RHRYVHICRLKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-6-10(9(11)12)7-4-3-5-8-10/h3-5,7H,2,6,8H2,1H3,(H,11,12).
What are the key properties of 1-propylcyclohexa-2,4-diene-1-carboxylic acid?
1-propylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21221967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).