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

C25H40O — CID 19767121

IUPAC1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(OCCCC)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C25H40O/c1-4-7-9-11-21-12-14-22(15-13-21)25(10-6-3)23-16-18-24(19-17-23)26-20-8-5-2/h6,16-19,21-22,25H,3-5,7-15,20H2,1-2H3
InChIKeyQNOTWQQRMJETSB-UHFFFAOYSA-N
MW356.59 g/mol
LogP7.91
Rot. Bonds12

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

1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (PubChem CID 19767121) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
PubChem CID19767121
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(OCCCC)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C25H40O/c1-4-7-9-11-21-12-14-22(15-13-21)25(10-6-3)23-16-18-24(19-17-23)26-20-8-5-2/h6,16-19,21-22,25H,3-5,7-15,20H2,1-2H3
InChIKeyQNOTWQQRMJETSB-UHFFFAOYSA-N
XLogP7.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.91
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'}

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Related Compounds

1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
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
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
[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
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-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The IUPAC name of 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (CID 19767121) is 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.
What is the SMILES notation for 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The canonical SMILES for 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is C=CCC(c1ccc(OCCCC)cc1)C1CCC(CCCCC)CC1.
What is the InChIKey of 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The InChIKey is QNOTWQQRMJETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O/c1-4-7-9-11-21-12-14-22(15-13-21)25(10-6-3)23-16-18-24(19-17-23)26-20-8-5-2/h6,16-19,21-22,25H,3-5,7-15,20H2,1-2H3.
What are the key properties of 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene has a molecular weight of 356.59 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is sourced from PubChem (CID 19767121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).