2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane

C22H33N — CID 142402961

IUPAC2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane
SMILESCC=CCC1CC=C(C)C=C1c1ccccn1.CCC(C)CC
InChIInChI=1S/C16H19N.C6H14/c1-3-4-7-14-10-9-13(2)12-15(14)16-8-5-6-11-17-16;1-4-6(3)5-2/h3-6,8-9,11-12,14H,7,10H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyOBKBGOQAWKSRGG-UHFFFAOYSA-N
MW311.51 g/mol
LogP6.84
Rot. Bonds5

About 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane

2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane (PubChem CID 142402961) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane.

Molecular Properties

Compound Name2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane
PubChem CID142402961
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane
SMILESCC=CCC1CC=C(C)C=C1c1ccccn1.CCC(C)CC
InChIInChI=1S/C16H19N.C6H14/c1-3-4-7-14-10-9-13(2)12-15(14)16-8-5-6-11-17-16;1-4-6(3)5-2/h3-6,8-9,11-12,14H,7,10H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyOBKBGOQAWKSRGG-UHFFFAOYSA-N
XLogP6.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144787298
ethane;1-fluoropropylphosphane;2-(2-pent-2-enyl-2,3-dihydroanthracen-1-yl)pyridine
CID 142477041
2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane
CID 144615797
1-[1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene
CID 142304820
2-[(E)-hex-4-en-3-yl]pyridine
CID 121321190
propane;2-pyridin-2-ylpyridine
CID 158168510
2-methyl-5-pyridin-2-yl-4H-pyrazol-3-one
CID 114763827
ethane;3-methylhexane;2-(3-methylphenyl)pyridine
CID 142164843
8-[(E)-but-2-enyl]-5,6,7,8-tetrahydroquinoline
CID 67125733
2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propylsulfanyl]pyridine
CID 11086098
2-(5-pyridin-2-yl-4H-pyrazol-3-yl)pyridine
CID 58175901
2-[2,6-di(propan-2-yl)phenyl]pyridine
CID 141394538

Frequently Asked Questions

What is the IUPAC name of 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane?
The IUPAC name of 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane (CID 142402961) is 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane.
What is the SMILES notation for 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane?
The canonical SMILES for 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane is CC=CCC1CC=C(C)C=C1c1ccccn1.CCC(C)CC.
What is the InChIKey of 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane?
The InChIKey is OBKBGOQAWKSRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.C6H14/c1-3-4-7-14-10-9-13(2)12-15(14)16-8-5-6-11-17-16;1-4-6(3)5-2/h3-6,8-9,11-12,14H,7,10H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane?
2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane has a molecular weight of 311.51 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane is sourced from PubChem (CID 142402961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).