(2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one

C16H27NO — CID 46935134

IUPAC(2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one
SMILESCCCCC/C=C\C=C\C(=O)N1CCCCCC1
InChIInChI=1S/C16H27NO/c1-2-3-4-5-6-7-10-13-16(18)17-14-11-8-9-12-15-17/h6-7,10,13H,2-5,8-9,11-12,14-15H2,1H3/b7-6-,13-10+
InChIKeyVSXHABZHRCOIFG-MZAZUOCOSA-N
MW249.40 g/mol
LogP4.08
Rot. Bonds6

About (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one

(2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one (PubChem CID 46935134) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one
PubChem CID46935134
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one
SMILESCCCCC/C=C\C=C\C(=O)N1CCCCCC1
InChIInChI=1S/C16H27NO/c1-2-3-4-5-6-7-10-13-16(18)17-14-11-8-9-12-15-17/h6-7,10,13H,2-5,8-9,11-12,14-15H2,1H3/b7-6-,13-10+
InChIKeyVSXHABZHRCOIFG-MZAZUOCOSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one (CID 46935134) is (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one is CCCCC/C=C\C=C\C(=O)N1CCCCCC1.
What is the InChIKey of (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one?
The InChIKey is VSXHABZHRCOIFG-MZAZUOCOSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-3-4-5-6-7-10-13-16(18)17-14-11-8-9-12-15-17/h6-7,10,13H,2-5,8-9,11-12,14-15H2,1H3/b7-6-,13-10+.
What are the key properties of (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one?
(2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one has a molecular weight of 249.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(azepan-1-yl)deca-2,4-dien-1-one is sourced from PubChem (CID 46935134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).