(4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one

C12H19NO — CID 142311013

IUPAC(4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one
SMILESC=C/C(=C\N=C(/C)CCC)C(=O)CC
InChIInChI=1S/C12H19NO/c1-5-8-10(4)13-9-11(6-2)12(14)7-3/h6,9H,2,5,7-8H2,1,3-4H3/b11-9+,13-10+
InChIKeyJUYPIFNQTKYHPH-HOJJKJLFSA-N
MW193.29 g/mol
LogP3.30
Rot. Bonds6

About (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one

(4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one (PubChem CID 142311013) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one.

Molecular Properties

Compound Name(4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one
PubChem CID142311013
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one
SMILESC=C/C(=C\N=C(/C)CCC)C(=O)CC
InChIInChI=1S/C12H19NO/c1-5-8-10(4)13-9-11(6-2)12(14)7-3/h6,9H,2,5,7-8H2,1,3-4H3/b11-9+,13-10+
InChIKeyJUYPIFNQTKYHPH-HOJJKJLFSA-N
XLogP3.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.30
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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Related Compounds

(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one
CID 88966370
(3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one
CID 143151169
3-(2-Methylprop-1-enylimino)pent-4-en-2-one
CID 89349894
(3E)-3-[(ethylideneamino)methylidene]pent-4-en-2-one
CID 89376014
(E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one
CID 129090681
2,4-Dimethylpyrrol-3-one
CID 140979367
(3E)-3-[(propylideneamino)methylidene]pent-4-en-2-one
CID 143425840
1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone
CID 143490302
ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one
CID 143985327
(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-one
CID 143985398
ethane;(Z)-3-methylidene-5-(1,1,3-trifluoropropan-2-ylideneamino)pent-4-en-2-one
CID 144386396
but-1-ene;3-[(1Z)-2-methylbuta-1,3-dienyl]iminobutan-2-one;propane
CID 144442505

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one?
The IUPAC name of (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one (CID 142311013) is (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one.
What is the SMILES notation for (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one?
The canonical SMILES for (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one is C=C/C(=C\N=C(/C)CCC)C(=O)CC.
What is the InChIKey of (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one?
The InChIKey is JUYPIFNQTKYHPH-HOJJKJLFSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-8-10(4)13-9-11(6-2)12(14)7-3/h6,9H,2,5,7-8H2,1,3-4H3/b11-9+,13-10+.
What are the key properties of (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one?
(4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one has a molecular weight of 193.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one is sourced from PubChem (CID 142311013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).