4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

C25H34O2 — CID 70502512

IUPAC4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCc1ccccc1C1(C2CCC(CCC)CC2)C=CC(C(=O)O)C=C1
InChIInChI=1S/C25H34O2/c1-3-7-19-11-13-22(14-12-19)25(17-15-21(16-18-25)24(26)27)23-10-6-5-9-20(23)8-4-2/h5-6,9-10,15-19,21-22H,3-4,7-8,11-14H2,1-2H3,(H,26,27)
InChIKeyGZODSVJEODSXAM-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.31
Rot. Bonds7

About 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 70502512) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID70502512
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCc1ccccc1C1(C2CCC(CCC)CC2)C=CC(C(=O)O)C=C1
InChIInChI=1S/C25H34O2/c1-3-7-19-11-13-22(14-12-19)25(17-15-21(16-18-25)24(26)27)23-10-6-5-9-20(23)8-4-2/h5-6,9-10,15-19,21-22H,3-4,7-8,11-14H2,1-2H3,(H,26,27)
InChIKeyGZODSVJEODSXAM-UHFFFAOYSA-N
XLogP6.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 70502512) is 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is CCCc1ccccc1C1(C2CCC(CCC)CC2)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is GZODSVJEODSXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-3-7-19-11-13-22(14-12-19)25(17-15-21(16-18-25)24(26)27)23-10-6-5-9-20(23)8-4-2/h5-6,9-10,15-19,21-22H,3-4,7-8,11-14H2,1-2H3,(H,26,27).
What are the key properties of 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 366.55 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 70502512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).