(E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one

C15H21NO — CID 134228945

IUPAC(E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one
SMILESC=CC(=C\C=C/C)/C(C)=N/C(C)=C(\C)C(C)=O
InChIInChI=1S/C15H21NO/c1-7-9-10-15(8-2)13(5)16-12(4)11(3)14(6)17/h7-10H,2H2,1,3-6H3/b9-7-,12-11+,15-10+,16-13+
InChIKeyHSEVGYQAYKPFGN-MPDSAEIVSA-N
MW231.34 g/mol
LogP4.02
Rot. Bonds5

About (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one

(E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one (PubChem CID 134228945) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one
PubChem CID134228945
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one
SMILESC=CC(=C\C=C/C)/C(C)=N/C(C)=C(\C)C(C)=O
InChIInChI=1S/C15H21NO/c1-7-9-10-15(8-2)13(5)16-12(4)11(3)14(6)17/h7-10H,2H2,1,3-6H3/b9-7-,12-11+,15-10+,16-13+
InChIKeyHSEVGYQAYKPFGN-MPDSAEIVSA-N
XLogP4.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one?
The IUPAC name of (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one (CID 134228945) is (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one.
What is the SMILES notation for (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one?
The canonical SMILES for (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one is C=CC(=C\C=C/C)/C(C)=N/C(C)=C(\C)C(C)=O.
What is the InChIKey of (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one?
The InChIKey is HSEVGYQAYKPFGN-MPDSAEIVSA-N. The full InChI is InChI=1S/C15H21NO/c1-7-9-10-15(8-2)13(5)16-12(4)11(3)14(6)17/h7-10H,2H2,1,3-6H3/b9-7-,12-11+,15-10+,16-13+.
What are the key properties of (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one?
(E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one has a molecular weight of 231.34 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one is sourced from PubChem (CID 134228945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).