5-hydroxy-2-methylhex-3-enal

C7H12O2 — CID 91166118

IUPAC5-hydroxy-2-methylhex-3-enal
SMILESCC(O)C=CC(C)C=O
InChIInChI=1S/C7H12O2/c1-6(5-8)3-4-7(2)9/h3-7,9H,1-2H3
InChIKeyXVWANHALKHXWGI-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.76
Rot. Bonds3

About 5-hydroxy-2-methylhex-3-enal

5-hydroxy-2-methylhex-3-enal (PubChem CID 91166118) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-hydroxy-2-methylhex-3-enal.

Molecular Properties

Compound Name5-hydroxy-2-methylhex-3-enal
PubChem CID91166118
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name5-hydroxy-2-methylhex-3-enal
SMILESCC(O)C=CC(C)C=O
InChIInChI=1S/C7H12O2/c1-6(5-8)3-4-7(2)9/h3-7,9H,1-2H3
InChIKeyXVWANHALKHXWGI-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
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

2-hydroxy(1,2,3-13C3)propanal
CID 169442815
(E)-5-methylhex-3-en-2-ol
CID 11251985
(Z,2R)-5-methylhex-3-en-2-ol
CID 89011913
(Z)-4-hydroxypent-2-enal
CID 89185005
5-methoxy-2-methylhept-3-enal
CID 91013890
(E,2S)-2-methylhept-3-enal
CID 124565519
(E,2R,5R)-5-nitrohex-3-en-2-ol
CID 10558746
(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid
CID 126596503
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
(E)-hex-3-ene-2,5-diol;octane-1,8-diol
CID 18968496
hydrogen peroxide;2-methylpropanal
CID 174448714

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylhex-3-enal?
The IUPAC name of 5-hydroxy-2-methylhex-3-enal (CID 91166118) is 5-hydroxy-2-methylhex-3-enal.
What is the SMILES notation for 5-hydroxy-2-methylhex-3-enal?
The canonical SMILES for 5-hydroxy-2-methylhex-3-enal is CC(O)C=CC(C)C=O.
What is the InChIKey of 5-hydroxy-2-methylhex-3-enal?
The InChIKey is XVWANHALKHXWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(5-8)3-4-7(2)9/h3-7,9H,1-2H3.
What are the key properties of 5-hydroxy-2-methylhex-3-enal?
5-hydroxy-2-methylhex-3-enal has a molecular weight of 128.17 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylhex-3-enal is sourced from PubChem (CID 91166118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).