2,5-dimethylhexanal

C8H16O — CID 19349187

IUPAC2,5-dimethylhexanal
SMILESCC(C)CCC(C)C=O
InChIInChI=1S/C8H16O/c1-7(2)4-5-8(3)6-9/h6-8H,4-5H2,1-3H3
InChIKeyBTRMPEQZYGQFHA-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.26
Rot. Bonds4

About 2,5-dimethylhexanal

2,5-dimethylhexanal (PubChem CID 19349187) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 2,5-dimethylhexanal.

Molecular Properties

Compound Name2,5-dimethylhexanal
PubChem CID19349187
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name2,5-dimethylhexanal
SMILESCC(C)CCC(C)C=O
InChIInChI=1S/C8H16O/c1-7(2)4-5-8(3)6-9/h6-8H,4-5H2,1-3H3
InChIKeyBTRMPEQZYGQFHA-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexanal?
The IUPAC name of 2,5-dimethylhexanal (CID 19349187) is 2,5-dimethylhexanal.
What is the SMILES notation for 2,5-dimethylhexanal?
The canonical SMILES for 2,5-dimethylhexanal is CC(C)CCC(C)C=O.
What is the InChIKey of 2,5-dimethylhexanal?
The InChIKey is BTRMPEQZYGQFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-7(2)4-5-8(3)6-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,5-dimethylhexanal?
2,5-dimethylhexanal has a molecular weight of 128.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexanal is sourced from PubChem (CID 19349187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).