1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one

C18H27NO — CID 137469836

IUPAC1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C=CCCN1C(=O)C(C)(C)CC
InChIInChI=1S/C18H27NO/c1-6-8-9-12-15(3)16-13-10-11-14-19(16)17(20)18(4,5)7-2/h6,8-10,12-13,16H,3,7,11,14H2,1-2,4-5H3/b8-6-,12-9-/t16-/m0/s1
InChIKeyYJZJYCFYXMNZPC-ZSCLOILISA-N
MW273.42 g/mol
LogP4.27
Rot. Bonds5

About 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one

1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 137469836) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID137469836
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C=CCCN1C(=O)C(C)(C)CC
InChIInChI=1S/C18H27NO/c1-6-8-9-12-15(3)16-13-10-11-14-19(16)17(20)18(4,5)7-2/h6,8-10,12-13,16H,3,7,11,14H2,1-2,4-5H3/b8-6-,12-9-/t16-/m0/s1
InChIKeyYJZJYCFYXMNZPC-ZSCLOILISA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one with MolForge

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Related Compounds

(3Z,5Z)-1-butyl-8-fluoro-2,8-dimethyl-2,7-dihydroazonin-9-one
CID 126663067
3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
CID 137469880
1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one
CID 142161962
1-(3-Ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one
CID 134855504
lithium 2,2-diethyl-1-(3-methyl-7H-indol-7-id-1-yl)butan-1-one
CID 135008506
10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one
CID 135034558
Deca-2,6,8-triene-2-carboxamide, N,N-diethyl-5,5,9-trimethyl-
CID 5371288
1-butyl-5,6-ditert-butyl-2H-azepin-7-one
CID 20871980
1-Butyl-3,4-ditert-butylpyridin-2-one
CID 20871981
6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one
CID 21366256
1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one
CID 23198699
5,6-ditert-butyl-1-propyl-2H-azepin-7-one
CID 23552365

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one (CID 137469836) is 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one is C=C(/C=C\C=C/C)[C@@H]1C=CCCN1C(=O)C(C)(C)CC.
What is the InChIKey of 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is YJZJYCFYXMNZPC-ZSCLOILISA-N. The full InChI is InChI=1S/C18H27NO/c1-6-8-9-12-15(3)16-13-10-11-14-19(16)17(20)18(4,5)7-2/h6,8-10,12-13,16H,3,7,11,14H2,1-2,4-5H3/b8-6-,12-9-/t16-/m0/s1.
What are the key properties of 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 137469836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).