1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane

C27H48O — CID 54221927

IUPAC1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane
SMILESCCCC=CC=CCOC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C27H48O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h7,9,11,13,24-27H,3-6,8,10,12,14-23H2,1-2H3
InChIKeyQDFALVZSWPKOLD-UHFFFAOYSA-N
MW388.68 g/mol
LogP8.64
Rot. Bonds13

About 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane

1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane (PubChem CID 54221927) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane
PubChem CID54221927
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane
SMILESCCCC=CC=CCOC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C27H48O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h7,9,11,13,24-27H,3-6,8,10,12,14-23H2,1-2H3
InChIKeyQDFALVZSWPKOLD-UHFFFAOYSA-N
XLogP8.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane?
The IUPAC name of 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane (CID 54221927) is 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane is CCCC=CC=CCOC1CCC(C2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane?
The InChIKey is QDFALVZSWPKOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h7,9,11,13,24-27H,3-6,8,10,12,14-23H2,1-2H3.
What are the key properties of 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane?
1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane has a molecular weight of 388.68 g/mol, XLogP of 8.64, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-(4-octa-2,4-dienoxycyclohexyl)cyclohexane is sourced from PubChem (CID 54221927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).