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

C16H21NO — CID 141073448

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1ccccnc1=O
InChIInChI=1S/C16H21NO/c1-13(2)7-6-8-14(3)10-11-15-9-4-5-12-17-16(15)18/h4-5,7,9-10,12H,6,8,11H2,1-3H3/b14-10+
InChIKeyQKJNDSGWZWNPSE-GXDHUFHOSA-N
MW243.35 g/mol
LogP3.68
Rot. Bonds5

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one (PubChem CID 141073448) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one
PubChem CID141073448
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1ccccnc1=O
InChIInChI=1S/C16H21NO/c1-13(2)7-6-8-14(3)10-11-15-9-4-5-12-17-16(15)18/h4-5,7,9-10,12H,6,8,11H2,1-3H3/b14-10+
InChIKeyQKJNDSGWZWNPSE-GXDHUFHOSA-N
XLogP3.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)isoindole-1,3-dione
CID 68508915
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 87409349
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
CID 90661447
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one (CID 141073448) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one is CC(C)=CCC/C(C)=C/Cc1ccccnc1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one?
The InChIKey is QKJNDSGWZWNPSE-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H21NO/c1-13(2)7-6-8-14(3)10-11-15-9-4-5-12-17-16(15)18/h4-5,7,9-10,12H,6,8,11H2,1-3H3/b14-10+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]azepin-2-one is sourced from PubChem (CID 141073448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).