(E)-3-methyl-4-oxohex-2-enal

C7H10O2 — CID 59030233

IUPAC(E)-3-methyl-4-oxohex-2-enal
SMILESCCC(=O)/C(C)=C/C=O
InChIInChI=1S/C7H10O2/c1-3-7(9)6(2)4-5-8/h4-5H,3H2,1-2H3/b6-4+
InChIKeyQRWKIWURUNGHLX-GQCTYLIASA-N
MW126.15 g/mol
LogP1.11
Rot. Bonds3

About (E)-3-methyl-4-oxohex-2-enal

(E)-3-methyl-4-oxohex-2-enal (PubChem CID 59030233) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (E)-3-methyl-4-oxohex-2-enal.

Molecular Properties

Compound Name(E)-3-methyl-4-oxohex-2-enal
PubChem CID59030233
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(E)-3-methyl-4-oxohex-2-enal
SMILESCCC(=O)/C(C)=C/C=O
InChIInChI=1S/C7H10O2/c1-3-7(9)6(2)4-5-8/h4-5H,3H2,1-2H3/b6-4+
InChIKeyQRWKIWURUNGHLX-GQCTYLIASA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-4,7,11-trimethyldodeca-4,6,10-trien-3-one
CID 6450497
(E)-1-(dimethylamino)-2-methylpent-1-en-3-one
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(4E)-6-ethyl-4,6,8-trimethylnona-4,8-dien-3-one
CID 20501703
1-bromo-3,6-dimethylocta-3,5-dien-2-one
CID 91077374
(4E)-4-methylnona-4,8-dien-3-one
CID 20501818
(4E)-4,8-dimethylnona-4,8-dien-3-one
CID 20501743
CID 159579687
CID 159579687
europium;pentane-2,3-dione
CID 162017929
neodymium;pentane-2,3-dione
CID 160925961
pentane-2,3-dione;vanadium
CID 157322907
CID 161186115
CID 161186115
4-bromohex-4-en-3-one
CID 57358764

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxohex-2-enal?
The IUPAC name of (E)-3-methyl-4-oxohex-2-enal (CID 59030233) is (E)-3-methyl-4-oxohex-2-enal.
What is the SMILES notation for (E)-3-methyl-4-oxohex-2-enal?
The canonical SMILES for (E)-3-methyl-4-oxohex-2-enal is CCC(=O)/C(C)=C/C=O.
What is the InChIKey of (E)-3-methyl-4-oxohex-2-enal?
The InChIKey is QRWKIWURUNGHLX-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10O2/c1-3-7(9)6(2)4-5-8/h4-5H,3H2,1-2H3/b6-4+.
What are the key properties of (E)-3-methyl-4-oxohex-2-enal?
(E)-3-methyl-4-oxohex-2-enal has a molecular weight of 126.15 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxohex-2-enal is sourced from PubChem (CID 59030233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).