(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

C12H17NO — CID 143449750

IUPAC(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C/C=C(\C=C/C)C(/CC(C)=O)=N/C
InChIInChI=1S/C12H17NO/c1-5-7-11(8-6-2)12(13-4)9-10(3)14/h5-8H,1,9H2,2-4H3/b8-6-,11-7+,13-12+
InChIKeyNDYCXXGBKJIDGA-CDKXZUHVSA-N
MW191.27 g/mol
LogP2.72
Rot. Bonds5

About (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (PubChem CID 143449750) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.

Molecular Properties

Compound Name(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
PubChem CID143449750
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C/C=C(\C=C/C)C(/CC(C)=O)=N/C
InChIInChI=1S/C12H17NO/c1-5-7-11(8-6-2)12(13-4)9-10(3)14/h5-8H,1,9H2,2-4H3/b8-6-,11-7+,13-12+
InChIKeyNDYCXXGBKJIDGA-CDKXZUHVSA-N
XLogP2.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
(2E)-N-ethyl-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 129043675
ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 144664030
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile
CID 168948785
(1Z,3Z)-2-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
CID 88576528
(2E)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 146639818
(3Z,5Z,6Z)-4-[(Z)-prop-1-enyl]-5-propylidenenona-1,3,6-triene
CID 142312550

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The IUPAC name of (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (CID 143449750) is (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.
What is the SMILES notation for (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The canonical SMILES for (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is C=C/C=C(\C=C/C)C(/CC(C)=O)=N/C.
What is the InChIKey of (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The InChIKey is NDYCXXGBKJIDGA-CDKXZUHVSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-7-11(8-6-2)12(13-4)9-10(3)14/h5-8H,1,9H2,2-4H3/b8-6-,11-7+,13-12+.
What are the key properties of (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one has a molecular weight of 191.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is sourced from PubChem (CID 143449750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).