(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one

C16H25NO4 — CID 137096034

IUPAC(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one
SMILESCC(=O)C(/C=N/CCC(C)(C)/C(C(C)=O)=C(/C)O)=C(\C)O
InChIInChI=1S/C16H25NO4/c1-10(18)14(11(2)19)9-17-8-7-16(5,6)15(12(3)20)13(4)21/h9,18,20H,7-8H2,1-6H3/b14-10+,15-12-,17-9+
InChIKeyJEOCKEZEKFZAJK-JJCONSOZSA-N
MW295.38 g/mol
LogP3.32
Rot. Bonds7

About (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one

(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one (PubChem CID 137096034) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one.

Molecular Properties

Compound Name(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one
PubChem CID137096034
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one
SMILESCC(=O)C(/C=N/CCC(C)(C)/C(C(C)=O)=C(/C)O)=C(\C)O
InChIInChI=1S/C16H25NO4/c1-10(18)14(11(2)19)9-17-8-7-16(5,6)15(12(3)20)13(4)21/h9,18,20H,7-8H2,1-6H3/b14-10+,15-12-,17-9+
InChIKeyJEOCKEZEKFZAJK-JJCONSOZSA-N
XLogP3.32
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron
CID 154442383
(E)-3-[[3-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-2-[[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]methyl]-2-methylpropyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135452556
(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
CID 146028410
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione
CID 162020276
(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135452557
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 137328311
3-(3,3-dimethylbutylimino)-2-methylpropanoic acid
CID 91526512
4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
CID 130727216
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
CID 136666146
ethyl N-(2-acetyl-3-hydroxybut-2-enylidene)-N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135545650

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one?
The IUPAC name of (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one (CID 137096034) is (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one.
What is the SMILES notation for (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one?
The canonical SMILES for (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one is CC(=O)C(/C=N/CCC(C)(C)/C(C(C)=O)=C(/C)O)=C(\C)O.
What is the InChIKey of (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one?
The InChIKey is JEOCKEZEKFZAJK-JJCONSOZSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10(18)14(11(2)19)9-17-8-7-16(5,6)15(12(3)20)13(4)21/h9,18,20H,7-8H2,1-6H3/b14-10+,15-12-,17-9+.
What are the key properties of (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one?
(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one has a molecular weight of 295.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one is sourced from PubChem (CID 137096034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).