6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane

C16H27NO — CID 143085566

IUPAC6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane
SMILESC=C/C=C(\C=C/C)C1CCCC(=O)NC1.CCC
InChIInChI=1S/C13H19NO.C3H8/c1-3-6-11(7-4-2)12-8-5-9-13(15)14-10-12;1-3-2/h3-4,6-7,12H,1,5,8-10H2,2H3,(H,14,15);3H2,1-2H3/b7-4-,11-6+;
InChIKeySYSHFPQJRBOFFM-YKLNXYNISA-N
MW249.40 g/mol
LogP4.01
Rot. Bonds3

About 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane

6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane (PubChem CID 143085566) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane.

Molecular Properties

Compound Name6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane
PubChem CID143085566
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane
SMILESC=C/C=C(\C=C/C)C1CCCC(=O)NC1.CCC
InChIInChI=1S/C13H19NO.C3H8/c1-3-6-11(7-4-2)12-8-5-9-13(15)14-10-12;1-3-2/h3-4,6-7,12H,1,5,8-10H2,2H3,(H,14,15);3H2,1-2H3/b7-4-,11-6+;
InChIKeySYSHFPQJRBOFFM-YKLNXYNISA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane with MolForge

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Related Compounds

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N-(2-methylpropyl)deca-6,8-dienamide
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ethyl-N-hexylole amide
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(3R,11S,Z)-3,11-diethyl-7-methylazacyclotetradec-7-en-2-one
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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane?
The IUPAC name of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane (CID 143085566) is 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane.
What is the SMILES notation for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane?
The canonical SMILES for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane is C=C/C=C(\C=C/C)C1CCCC(=O)NC1.CCC.
What is the InChIKey of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane?
The InChIKey is SYSHFPQJRBOFFM-YKLNXYNISA-N. The full InChI is InChI=1S/C13H19NO.C3H8/c1-3-6-11(7-4-2)12-8-5-9-13(15)14-10-12;1-3-2/h3-4,6-7,12H,1,5,8-10H2,2H3,(H,14,15);3H2,1-2H3/b7-4-,11-6+;.
What are the key properties of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane?
6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane has a molecular weight of 249.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane is sourced from PubChem (CID 143085566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).