3-hydroxy-5-methylhexanal

C7H14O2 — CID 87291070

IUPAC3-hydroxy-5-methylhexanal
SMILESCC(C)CC(O)CC=O
InChIInChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeyZESIMWZNGMPZQD-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.98
Rot. Bonds4

About 3-hydroxy-5-methylhexanal

3-hydroxy-5-methylhexanal (PubChem CID 87291070) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 3-hydroxy-5-methylhexanal.

Molecular Properties

Compound Name3-hydroxy-5-methylhexanal
PubChem CID87291070
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name3-hydroxy-5-methylhexanal
SMILESCC(C)CC(O)CC=O
InChIInChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeyZESIMWZNGMPZQD-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-methylpentanal
CID 220212
2-Ethyl-3-hydroxyhexanal
CID 10324
3-Hydroxyhexanal
CID 11788287
4-Hydroxy-5-methyl-2-hexanone
CID 256348
(2S,3R)a3aHydroxya2amethylpentanal
CID 10964464
3-Hexanone, 5-hydroxy-2-methyl-
CID 536853
(4S)-1-fluoro-4-hydroxy-5-methylhexan-2-one
CID 131181483
2-Hexanone, 4-hydroxy-5-methyl-, (4R)-
CID 10997073
Butanal, 2-ethyl-3-hydroxy-
CID 11297956
(S)-4-Hydroxy-5-methyl-2-hexanone
CID 11378504
(2S,3S)-3-hydroxy-2,4-dimethylpentanal
CID 11389404
(2S,3S)-3-hydroxy-2,5-dimethylhexanal
CID 11423661

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methylhexanal?
The IUPAC name of 3-hydroxy-5-methylhexanal (CID 87291070) is 3-hydroxy-5-methylhexanal.
What is the SMILES notation for 3-hydroxy-5-methylhexanal?
The canonical SMILES for 3-hydroxy-5-methylhexanal is CC(C)CC(O)CC=O.
What is the InChIKey of 3-hydroxy-5-methylhexanal?
The InChIKey is ZESIMWZNGMPZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 3-hydroxy-5-methylhexanal?
3-hydroxy-5-methylhexanal has a molecular weight of 130.19 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methylhexanal is sourced from PubChem (CID 87291070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).