1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one

C16H25NO2 — CID 88582830

IUPAC1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one
SMILESC=C/C(=C\C=C1/CCCN(C(=O)C(C)C)CC1)OC
InChIInChI=1S/C16H25NO2/c1-5-15(19-4)9-8-14-7-6-11-17(12-10-14)16(18)13(2)3/h5,8-9,13H,1,6-7,10-12H2,2-4H3/b14-8+,15-9+
InChIKeyRCEFEWUBSQYXSX-VOMDNODZSA-N
MW263.38 g/mol
LogP3.30
Rot. Bonds4

About 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one

1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one (PubChem CID 88582830) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one
PubChem CID88582830
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one
SMILESC=C/C(=C\C=C1/CCCN(C(=O)C(C)C)CC1)OC
InChIInChI=1S/C16H25NO2/c1-5-15(19-4)9-8-14-7-6-11-17(12-10-14)16(18)13(2)3/h5,8-9,13H,1,6-7,10-12H2,2-4H3/b14-8+,15-9+
InChIKeyRCEFEWUBSQYXSX-VOMDNODZSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

(4E)-5-methoxy-7-methyl-3-methylidene-N,N-dipropylocta-4,6-dienamide
CID 142986622
(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane
CID 143090879
(3Z,5Z)-N,3-diethyl-4-methoxy-N-methylhepta-3,5-dienamide
CID 144347494

Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one (CID 88582830) is 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one is C=C/C(=C\C=C1/CCCN(C(=O)C(C)C)CC1)OC.
What is the InChIKey of 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one?
The InChIKey is RCEFEWUBSQYXSX-VOMDNODZSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-15(19-4)9-8-14-7-6-11-17(12-10-14)16(18)13(2)3/h5,8-9,13H,1,6-7,10-12H2,2-4H3/b14-8+,15-9+.
What are the key properties of 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one?
1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one has a molecular weight of 263.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 88582830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).