(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one

C12H17NO — CID 88904062

IUPAC(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
SMILESC/C=C\C=C(C(C)=O)/C(C)=N/C=C\C
InChIInChI=1S/C12H17NO/c1-5-7-8-12(11(4)14)10(3)13-9-6-2/h5-9H,1-4H3/b7-5-,9-6-,12-8+,13-10+
InChIKeyOEKZTHZRWQSWMQ-IRSYLODESA-N
MW191.27 g/mol
LogP3.07
Rot. Bonds4

About (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one

(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one (PubChem CID 88904062) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
PubChem CID88904062
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
SMILESC/C=C\C=C(C(C)=O)/C(C)=N/C=C\C
InChIInChI=1S/C12H17NO/c1-5-7-8-12(11(4)14)10(3)13-9-6-2/h5-9H,1-4H3/b7-5-,9-6-,12-8+,13-10+
InChIKeyOEKZTHZRWQSWMQ-IRSYLODESA-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,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one (CID 88904062) is (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one is C/C=C\C=C(C(C)=O)/C(C)=N/C=C\C.
What is the InChIKey of (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one?
The InChIKey is OEKZTHZRWQSWMQ-IRSYLODESA-N. The full InChI is InChI=1S/C12H17NO/c1-5-7-8-12(11(4)14)10(3)13-9-6-2/h5-9H,1-4H3/b7-5-,9-6-,12-8+,13-10+.
What are the key properties of (3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one?
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-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,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one is sourced from PubChem (CID 88904062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).