1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one

C16H23NO — CID 151237746

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one
SMILESCC(C)=CCC/C(C)=C/CN1C=CC=CCC1=O
InChIInChI=1S/C16H23NO/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(17)18/h4-6,8,11-12H,7,9-10,13H2,1-3H3/b15-11+
InChIKeyNPQOIQVZGNTQLE-RVDMUPIBSA-N
MW245.37 g/mol
LogP3.98
Rot. Bonds5

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one (PubChem CID 151237746) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one
PubChem CID151237746
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one
SMILESCC(C)=CCC/C(C)=C/CN1C=CC=CCC1=O
InChIInChI=1S/C16H23NO/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(17)18/h4-6,8,11-12H,7,9-10,13H2,1-3H3/b15-11+
InChIKeyNPQOIQVZGNTQLE-RVDMUPIBSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.98
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

1-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]imidazolidine-2,4-dione
CID 11120734
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
5-fluoro-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrimidine-2,4-dione
CID 118270959
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-methyloxaziridine
CID 20839770
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
phosphoroso(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphane
CID 123632113
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one (CID 151237746) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one is CC(C)=CCC/C(C)=C/CN1C=CC=CCC1=O.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one?
The InChIKey is NPQOIQVZGNTQLE-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H23NO/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(17)18/h4-6,8,11-12H,7,9-10,13H2,1-3H3/b15-11+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3H-azepin-2-one is sourced from PubChem (CID 151237746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).