2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine

C29H41N — CID 19767127

IUPAC2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
SMILESC=CCC(c1ccc(-c2ccc(CCC)cn2)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C29H41N/c1-4-7-8-11-23-12-15-25(16-13-23)28(10-6-3)26-17-19-27(20-18-26)29-21-14-24(9-5-2)22-30-29/h6,14,17-23,25,28H,3-5,7-13,15-16H2,1-2H3
InChIKeyNQASJUGOOVEGRB-UHFFFAOYSA-N
MW403.65 g/mol
LogP8.75
Rot. Bonds11

About 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine

2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine (PubChem CID 19767127) has the molecular formula C29H41N and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
PubChem CID19767127
Molecular FormulaC29H41N
Molecular Weight403.65 g/mol
Exact Mass403.32
IUPAC Name2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
SMILESC=CCC(c1ccc(-c2ccc(CCC)cn2)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C29H41N/c1-4-7-8-11-23-12-15-25(16-13-23)28(10-6-3)26-17-19-27(20-18-26)29-21-14-24(9-5-2)22-30-29/h6,14,17-23,25,28H,3-5,7-13,15-16H2,1-2H3
InChIKeyNQASJUGOOVEGRB-UHFFFAOYSA-N
XLogP8.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 58.75
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-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767130
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
2-(4-ethylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyridine
CID 18635627
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154
2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
CID 88655830
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
CID 19767116
5-ethyl-2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]pyridine
CID 18609134
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine?
The IUPAC name of 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine (CID 19767127) is 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine.
What is the SMILES notation for 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine?
The canonical SMILES for 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine is C=CCC(c1ccc(-c2ccc(CCC)cn2)cc1)C1CCC(CCCCC)CC1.
What is the InChIKey of 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine?
The InChIKey is NQASJUGOOVEGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N/c1-4-7-8-11-23-12-15-25(16-13-23)28(10-6-3)26-17-19-27(20-18-26)29-21-14-24(9-5-2)22-30-29/h6,14,17-23,25,28H,3-5,7-13,15-16H2,1-2H3.
What are the key properties of 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine?
2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine has a molecular weight of 403.65 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine is sourced from PubChem (CID 19767127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).