(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one

C28H39NO — CID 143099008

IUPAC(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one
SMILESC=C=C(C)CC1C=CC(C2=CCN(C(C(=O)CC(C)C)/C(=C/C=C)CC)CC2)=CC1
InChIInChI=1S/C28H39NO/c1-7-10-24(9-3)28(27(30)19-21(4)5)29-17-15-26(16-18-29)25-13-11-23(12-14-25)20-22(6)8-2/h7,10-11,13-15,21,23,28H,1-2,9,12,16-20H2,3-6H3/b24-10+
InChIKeyYUJYDQLRGYCZDQ-YSURURNPSA-N
MW405.63 g/mol
LogP6.75
Rot. Bonds10

About (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one

(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one (PubChem CID 143099008) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one.

Molecular Properties

Compound Name(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one
PubChem CID143099008
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one
SMILESC=C=C(C)CC1C=CC(C2=CCN(C(C(=O)CC(C)C)/C(=C/C=C)CC)CC2)=CC1
InChIInChI=1S/C28H39NO/c1-7-10-24(9-3)28(27(30)19-21(4)5)29-17-15-26(16-18-29)25-13-11-23(12-14-25)20-22(6)8-2/h7,10-11,13-15,21,23,28H,1-2,9,12,16-20H2,3-6H3/b24-10+
InChIKeyYUJYDQLRGYCZDQ-YSURURNPSA-N
XLogP6.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one?
The IUPAC name of (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one (CID 143099008) is (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one.
What is the SMILES notation for (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one?
The canonical SMILES for (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one is C=C=C(C)CC1C=CC(C2=CCN(C(C(=O)CC(C)C)/C(=C/C=C)CC)CC2)=CC1.
What is the InChIKey of (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one?
The InChIKey is YUJYDQLRGYCZDQ-YSURURNPSA-N. The full InChI is InChI=1S/C28H39NO/c1-7-10-24(9-3)28(27(30)19-21(4)5)29-17-15-26(16-18-29)25-13-11-23(12-14-25)20-22(6)8-2/h7,10-11,13-15,21,23,28H,1-2,9,12,16-20H2,3-6H3/b24-10+.
What are the key properties of (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one?
(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one has a molecular weight of 405.63 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one is sourced from PubChem (CID 143099008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).