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

C15H25NO — CID 143173440

IUPACethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one
SMILESC=C/C=C(\C=C/C)C1CCNC(=O)CC1.CC
InChIInChI=1S/C13H19NO.C2H6/c1-3-5-11(6-4-2)12-7-8-13(15)14-10-9-12;1-2/h3-6,12H,1,7-10H2,2H3,(H,14,15);1-2H3/b6-4-,11-5+;
InChIKeyVZBPDUGVNJLCEJ-BSQCVAITSA-N
MW235.37 g/mol
LogP3.62
Rot. Bonds3

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

ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one (PubChem CID 143173440) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one.

Molecular Properties

Compound Nameethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one
PubChem CID143173440
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Nameethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one
SMILESC=C/C=C(\C=C/C)C1CCNC(=O)CC1.CC
InChIInChI=1S/C13H19NO.C2H6/c1-3-5-11(6-4-2)12-7-8-13(15)14-10-9-12;1-2/h3-6,12H,1,7-10H2,2H3,(H,14,15);1-2H3/b6-4-,11-5+;
InChIKeyVZBPDUGVNJLCEJ-BSQCVAITSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one?
The IUPAC name of ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one (CID 143173440) is ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one.
What is the SMILES notation for ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one?
The canonical SMILES for ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one is C=C/C=C(\C=C/C)C1CCNC(=O)CC1.CC.
What is the InChIKey of ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one?
The InChIKey is VZBPDUGVNJLCEJ-BSQCVAITSA-N. The full InChI is InChI=1S/C13H19NO.C2H6/c1-3-5-11(6-4-2)12-7-8-13(15)14-10-9-12;1-2/h3-6,12H,1,7-10H2,2H3,(H,14,15);1-2H3/b6-4-,11-5+;.
What are the key properties of ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one?
ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one has a molecular weight of 235.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one is sourced from PubChem (CID 143173440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).