5-hydroxy-5-methylhexanal

C7H14O2 — CID 14591151

IUPAC5-hydroxy-5-methylhexanal
SMILESCC(C)(O)CCCC=O
InChIInChI=1S/C7H14O2/c1-7(2,9)5-3-4-6-8/h6,9H,3-5H2,1-2H3
InChIKeyJUVVKENSCDKWRI-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.13
Rot. Bonds4

About 5-hydroxy-5-methylhexanal

5-hydroxy-5-methylhexanal (PubChem CID 14591151) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 5-hydroxy-5-methylhexanal.

Molecular Properties

Compound Name5-hydroxy-5-methylhexanal
PubChem CID14591151
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name5-hydroxy-5-methylhexanal
SMILESCC(C)(O)CCCC=O
InChIInChI=1S/C7H14O2/c1-7(2,9)5-3-4-6-8/h6,9H,3-5H2,1-2H3
InChIKeyJUVVKENSCDKWRI-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methylhexanal?
The IUPAC name of 5-hydroxy-5-methylhexanal (CID 14591151) is 5-hydroxy-5-methylhexanal.
What is the SMILES notation for 5-hydroxy-5-methylhexanal?
The canonical SMILES for 5-hydroxy-5-methylhexanal is CC(C)(O)CCCC=O.
What is the InChIKey of 5-hydroxy-5-methylhexanal?
The InChIKey is JUVVKENSCDKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-7(2,9)5-3-4-6-8/h6,9H,3-5H2,1-2H3.
What are the key properties of 5-hydroxy-5-methylhexanal?
5-hydroxy-5-methylhexanal has a molecular weight of 130.19 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methylhexanal is sourced from PubChem (CID 14591151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).