1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene

C26H42O — CID 19767132

IUPAC1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(OCCCCC)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C26H42O/c1-4-7-9-12-22-13-15-23(16-14-22)26(11-6-3)24-17-19-25(20-18-24)27-21-10-8-5-2/h6,17-20,22-23,26H,3-5,7-16,21H2,1-2H3
InChIKeyQHZAGNHKTAJUPW-UHFFFAOYSA-N
MW370.62 g/mol
LogP8.30
Rot. Bonds13

About 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene

1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (PubChem CID 19767132) has the molecular formula C26H42O and a molecular weight of 370.62 g/mol. Its IUPAC name is 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
PubChem CID19767132
Molecular FormulaC26H42O
Molecular Weight370.62 g/mol
Exact Mass370.32
IUPAC Name1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(OCCCCC)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C26H42O/c1-4-7-9-12-22-13-15-23(16-14-22)26(11-6-3)24-17-19-25(20-18-24)27-21-10-8-5-2/h6,17-20,22-23,26H,3-5,7-16,21H2,1-2H3
InChIKeyQHZAGNHKTAJUPW-UHFFFAOYSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene 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-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167
1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767130
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
CID 19767116
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
CID 57316702
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 19767186
2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
CID 19767127
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The IUPAC name of 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (CID 19767132) is 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.
What is the SMILES notation for 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The canonical SMILES for 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is C=CCC(c1ccc(OCCCCC)cc1)C1CCC(CCCCC)CC1.
What is the InChIKey of 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The InChIKey is QHZAGNHKTAJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O/c1-4-7-9-12-22-13-15-23(16-14-22)26(11-6-3)24-17-19-25(20-18-24)27-21-10-8-5-2/h6,17-20,22-23,26H,3-5,7-16,21H2,1-2H3.
What are the key properties of 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene has a molecular weight of 370.62 g/mol, XLogP of 8.30, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is sourced from PubChem (CID 19767132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).