(12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one

C28H45NO — CID 70291686

IUPAC(12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
SMILESCCCC(C)(C)C(=O)C(C)CC(C)CCC/C(C)=C/CC/C(C)=C/c1ccccn1
InChIInChI=1S/C28H45NO/c1-8-18-28(6,7)27(30)25(5)20-23(3)15-11-13-22(2)14-12-16-24(4)21-26-17-9-10-19-29-26/h9-10,14,17,19,21,23,25H,8,11-13,15-16,18,20H2,1-7H3/b22-14+,24-21+
InChIKeyYEBCMQPSIUGZOP-WZQMDVHMSA-N
MW411.67 g/mol
LogP8.44
Rot. Bonds14

About (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one

(12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one (PubChem CID 70291686) has the molecular formula C28H45NO and a molecular weight of 411.67 g/mol. Its IUPAC name is (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one.

Molecular Properties

Compound Name(12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
PubChem CID70291686
Molecular FormulaC28H45NO
Molecular Weight411.67 g/mol
Exact Mass411.35
IUPAC Name(12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
SMILESCCCC(C)(C)C(=O)C(C)CC(C)CCC/C(C)=C/CC/C(C)=C/c1ccccn1
InChIInChI=1S/C28H45NO/c1-8-18-28(6,7)27(30)25(5)20-23(3)15-11-13-22(2)14-12-16-24(4)21-26-17-9-10-19-29-26/h9-10,14,17,19,21,23,25H,8,11-13,15-16,18,20H2,1-7H3/b22-14+,24-21+
InChIKeyYEBCMQPSIUGZOP-WZQMDVHMSA-N
XLogP8.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one with MolForge

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Related Compounds

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(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 57063705
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CID 173113958
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CID 74413400
[(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate
CID 142114730
(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one
CID 173379331
3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 142651797
(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 70292708
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-6-ethyl-1-hydroxy-4,4,8,12-tetramethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 57224576
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
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CID 131839736

Frequently Asked Questions

What is the IUPAC name of (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
The IUPAC name of (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one (CID 70291686) is (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one.
What is the SMILES notation for (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
The canonical SMILES for (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one is CCCC(C)(C)C(=O)C(C)CC(C)CCC/C(C)=C/CC/C(C)=C/c1ccccn1.
What is the InChIKey of (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
The InChIKey is YEBCMQPSIUGZOP-WZQMDVHMSA-N. The full InChI is InChI=1S/C28H45NO/c1-8-18-28(6,7)27(30)25(5)20-23(3)15-11-13-22(2)14-12-16-24(4)21-26-17-9-10-19-29-26/h9-10,14,17,19,21,23,25H,8,11-13,15-16,18,20H2,1-7H3/b22-14+,24-21+.
What are the key properties of (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
(12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one has a molecular weight of 411.67 g/mol, XLogP of 8.44, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one is sourced from PubChem (CID 70291686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).