1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane

C23H38 — CID 139777145

IUPAC1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC#CCCC=CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C23H38/c1-3-5-7-9-11-21-14-18-23(19-15-21)22-16-12-20(13-17-22)10-8-6-4-2/h1,9,11,20-23H,4-8,10,12-19H2,2H3
InChIKeyXTMHXQZGZPYRJL-UHFFFAOYSA-N
MW314.56 g/mol
LogP7.15
Rot. Bonds8

About 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane

1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 139777145) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID139777145
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Name1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC#CCCC=CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C23H38/c1-3-5-7-9-11-21-14-18-23(19-15-21)22-16-12-20(13-17-22)10-8-6-4-2/h1,9,11,20-23H,4-8,10,12-19H2,2H3
InChIKeyXTMHXQZGZPYRJL-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070151
1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane
CID 139983585
1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54047469
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
1-ethenyl-4-[(E)-4-(4-nonylcyclohexyl)but-1-enyl]cyclohexane
CID 19070167
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
1-pentyl-4-[4-[(E)-2-(4-prop-1-en-2-ylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 142281934
1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane
CID 54450676
1-prop-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54574523
1-but-1-enyl-4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54321216
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane (CID 139777145) is 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane is C#CCCC=CC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is XTMHXQZGZPYRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38/c1-3-5-7-9-11-21-14-18-23(19-15-21)22-16-12-20(13-17-22)10-8-6-4-2/h1,9,11,20-23H,4-8,10,12-19H2,2H3.
What are the key properties of 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane?
1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 314.56 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 139777145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).