6-hydroxy-5-methylhexanal

C7H14O2 — CID 89383290

IUPAC6-hydroxy-5-methylhexanal
SMILESCC(CO)CCCC=O
InChIInChI=1S/C7H14O2/c1-7(6-9)4-2-3-5-8/h5,7,9H,2-4,6H2,1H3
InChIKeyGCXZGRBDHSMSSS-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.98
Rot. Bonds5

About 6-hydroxy-5-methylhexanal

6-hydroxy-5-methylhexanal (PubChem CID 89383290) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 6-hydroxy-5-methylhexanal.

Molecular Properties

Compound Name6-hydroxy-5-methylhexanal
PubChem CID89383290
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name6-hydroxy-5-methylhexanal
SMILESCC(CO)CCCC=O
InChIInChI=1S/C7H14O2/c1-7(6-9)4-2-3-5-8/h5,7,9H,2-4,6H2,1H3
InChIKeyGCXZGRBDHSMSSS-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methylhexanal?
The IUPAC name of 6-hydroxy-5-methylhexanal (CID 89383290) is 6-hydroxy-5-methylhexanal.
What is the SMILES notation for 6-hydroxy-5-methylhexanal?
The canonical SMILES for 6-hydroxy-5-methylhexanal is CC(CO)CCCC=O.
What is the InChIKey of 6-hydroxy-5-methylhexanal?
The InChIKey is GCXZGRBDHSMSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-7(6-9)4-2-3-5-8/h5,7,9H,2-4,6H2,1H3.
What are the key properties of 6-hydroxy-5-methylhexanal?
6-hydroxy-5-methylhexanal has a molecular weight of 130.19 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methylhexanal is sourced from PubChem (CID 89383290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).