5-methylhexanal

C7H14O — CID 15827

IUPAC5-methylhexanal
SMILESCC(C)CCCC=O
InChIInChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3
InChIKeyGEKRISJWBAIIAA-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds4

About 5-methylhexanal

5-methylhexanal (PubChem CID 15827) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 5-methylhexanal.

Molecular Properties

Compound Name5-methylhexanal
PubChem CID15827
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name5-methylhexanal
SMILESCC(C)CCCC=O
InChIInChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3
InChIKeyGEKRISJWBAIIAA-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylhexanal?
The IUPAC name of 5-methylhexanal (CID 15827) is 5-methylhexanal.
What is the SMILES notation for 5-methylhexanal?
The canonical SMILES for 5-methylhexanal is CC(C)CCCC=O.
What is the InChIKey of 5-methylhexanal?
The InChIKey is GEKRISJWBAIIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-methylhexanal?
5-methylhexanal has a molecular weight of 114.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexanal is sourced from PubChem (CID 15827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).