1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one

C14H21NO — CID 143232909

IUPAC1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one
SMILESC=C/C=C(\C=C/C)CN1CCCCCC1=O
InChIInChI=1S/C14H21NO/c1-3-8-13(9-4-2)12-15-11-7-5-6-10-14(15)16/h3-4,8-9H,1,5-7,10-12H2,2H3/b9-4-,13-8+
InChIKeyQROGAOVXAJQVNZ-NTHABNPXSA-N
MW219.33 g/mol
LogP3.08
Rot. Bonds4

About 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one

1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one (PubChem CID 143232909) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one
PubChem CID143232909
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one
SMILESC=C/C=C(\C=C/C)CN1CCCCCC1=O
InChIInChI=1S/C14H21NO/c1-3-8-13(9-4-2)12-15-11-7-5-6-10-14(15)16/h3-4,8-9H,1,5-7,10-12H2,2H3/b9-4-,13-8+
InChIKeyQROGAOVXAJQVNZ-NTHABNPXSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one?
The IUPAC name of 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one (CID 143232909) is 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one.
What is the SMILES notation for 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one?
The canonical SMILES for 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one is C=C/C=C(\C=C/C)CN1CCCCCC1=O.
What is the InChIKey of 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one?
The InChIKey is QROGAOVXAJQVNZ-NTHABNPXSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-8-13(9-4-2)12-15-11-7-5-6-10-14(15)16/h3-4,8-9H,1,5-7,10-12H2,2H3/b9-4-,13-8+.
What are the key properties of 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one?
1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one has a molecular weight of 219.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azepan-2-one is sourced from PubChem (CID 143232909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).