(3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one

C12H17NO — CID 156810806

IUPAC(3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one
SMILESC=C/C(=C\C(/N=C/C)=C(C)C)C(C)=O
InChIInChI=1S/C12H17NO/c1-6-11(10(5)14)8-12(9(3)4)13-7-2/h6-8H,1H2,2-5H3/b11-8+,13-7+
InChIKeyVWZPBTNDEKUNTN-LPWCVYGASA-N
MW191.27 g/mol
LogP3.07
Rot. Bonds4

About (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one

(3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one (PubChem CID 156810806) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one
PubChem CID156810806
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one
SMILESC=C/C(=C\C(/N=C/C)=C(C)C)C(C)=O
InChIInChI=1S/C12H17NO/c1-6-11(10(5)14)8-12(9(3)4)13-7-2/h6-8H,1H2,2-5H3/b11-8+,13-7+
InChIKeyVWZPBTNDEKUNTN-LPWCVYGASA-N
XLogP3.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.07
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 (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one?
The IUPAC name of (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one (CID 156810806) is (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one.
What is the SMILES notation for (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one?
The canonical SMILES for (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one is C=C/C(=C\C(/N=C/C)=C(C)C)C(C)=O.
What is the InChIKey of (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one?
The InChIKey is VWZPBTNDEKUNTN-LPWCVYGASA-N. The full InChI is InChI=1S/C12H17NO/c1-6-11(10(5)14)8-12(9(3)4)13-7-2/h6-8H,1H2,2-5H3/b11-8+,13-7+.
What are the key properties of (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one?
(3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one has a molecular weight of 191.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one is sourced from PubChem (CID 156810806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).