(E)-5-hydroxy-3-methylhex-3-enal

C7H12O2 — CID 87292200

IUPAC(E)-5-hydroxy-3-methylhex-3-enal
SMILESC/C(=C\C(C)O)CC=O
InChIInChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4-5,7,9H,3H2,1-2H3/b6-5+
InChIKeyRISDADXQTSGGEG-AATRIKPKSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds3

About (E)-5-hydroxy-3-methylhex-3-enal

(E)-5-hydroxy-3-methylhex-3-enal (PubChem CID 87292200) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-5-hydroxy-3-methylhex-3-enal.

Molecular Properties

Compound Name(E)-5-hydroxy-3-methylhex-3-enal
PubChem CID87292200
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-5-hydroxy-3-methylhex-3-enal
SMILESC/C(=C\C(C)O)CC=O
InChIInChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4-5,7,9H,3H2,1-2H3/b6-5+
InChIKeyRISDADXQTSGGEG-AATRIKPKSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-methoxy-3-methylhept-3-enal
CID 87291849
(E)-5-methoxy-3-methyloct-3-enal
CID 87291411
(E)-4,6-dimethyloct-3-en-2-ol
CID 87272848
4,6-dimethyloct-3-en-2-ol
CID 91470833
(E)-5-hydroxy-3-methylpent-3-enal
CID 88818950
(3E)-6-hydroxy-3,7-dimethylocta-3,7-dienal
CID 123615369
4-methyltetradec-3-en-2-ol
CID 71428210
5-ethoxy-4-methylpent-3-en-2-ol
CID 104866902
propan-2-yl 4-methyl-6-oxohex-3-enoate
CID 174601298
2-hydroxy(1,2,3-13C3)propanal
CID 169442815
(Z)-5-(4-fluorophenyl)-4-methylpent-3-en-2-ol
CID 114835346
(Z,2S)-4-iodopent-3-en-2-ol
CID 135084102

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-3-methylhex-3-enal?
The IUPAC name of (E)-5-hydroxy-3-methylhex-3-enal (CID 87292200) is (E)-5-hydroxy-3-methylhex-3-enal.
What is the SMILES notation for (E)-5-hydroxy-3-methylhex-3-enal?
The canonical SMILES for (E)-5-hydroxy-3-methylhex-3-enal is C/C(=C\C(C)O)CC=O.
What is the InChIKey of (E)-5-hydroxy-3-methylhex-3-enal?
The InChIKey is RISDADXQTSGGEG-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4-5,7,9H,3H2,1-2H3/b6-5+.
What are the key properties of (E)-5-hydroxy-3-methylhex-3-enal?
(E)-5-hydroxy-3-methylhex-3-enal has a molecular weight of 128.17 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-3-methylhex-3-enal is sourced from PubChem (CID 87292200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).