1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine

C27H43N — CID 14078331

IUPAC1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine
SMILESCCCCN1C=CC(C(C)(C)C)=CC1/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C27H43N/c1-9-10-17-28-18-15-23(26(4,5)6)20-24(28)19-21(2)13-14-25-22(3)12-11-16-27(25,7)8/h13-15,18-20,24H,9-12,16-17H2,1-8H3/b14-13+,21-19+
InChIKeyZMLZERHIHANEPC-SWHSDNCOSA-N
MW381.65 g/mol
LogP7.99
Rot. Bonds6

About 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine

1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine (PubChem CID 14078331) has the molecular formula C27H43N and a molecular weight of 381.65 g/mol. Its IUPAC name is 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine.

Molecular Properties

Compound Name1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine
PubChem CID14078331
Molecular FormulaC27H43N
Molecular Weight381.65 g/mol
Exact Mass381.34
IUPAC Name1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine
SMILESCCCCN1C=CC(C(C)(C)C)=CC1/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C27H43N/c1-9-10-17-28-18-15-23(26(4,5)6)20-24(28)19-21(2)13-14-25-22(3)12-11-16-27(25,7)8/h13-15,18-20,24H,9-12,16-17H2,1-8H3/b14-13+,21-19+
InChIKeyZMLZERHIHANEPC-SWHSDNCOSA-N
XLogP7.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
1-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]pyrrolidine
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1-methyl-1-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]pyrrolidin-1-ium iodide
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1-[4-(2,6,6-Trimethylcyclohexen-1-yl)but-3-en-2-yl]pyrrolidine
CID 53953321
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CID 68131030
heptyl-dimethyl-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]azanium iodide
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(3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine
CID 121400037

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine?
The IUPAC name of 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine (CID 14078331) is 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine.
What is the SMILES notation for 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine?
The canonical SMILES for 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine is CCCCN1C=CC(C(C)(C)C)=CC1/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine?
The InChIKey is ZMLZERHIHANEPC-SWHSDNCOSA-N. The full InChI is InChI=1S/C27H43N/c1-9-10-17-28-18-15-23(26(4,5)6)20-24(28)19-21(2)13-14-25-22(3)12-11-16-27(25,7)8/h13-15,18-20,24H,9-12,16-17H2,1-8H3/b14-13+,21-19+.
What are the key properties of 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine?
1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine has a molecular weight of 381.65 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine is sourced from PubChem (CID 14078331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).