2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol

C14H28O3 — CID 91153078

IUPAC2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol
SMILESCCCCC(C)(C=O)CC(C)(C)C(C)=O.CO
InChIInChI=1S/C13H24O2.CH4O/c1-6-7-8-13(5,10-14)9-12(3,4)11(2)15;1-2/h10H,6-9H2,1-5H3;2H,1H3
InChIKeyYRTCUQKPMKFUEV-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.00
Rot. Bonds7

About 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol

2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol (PubChem CID 91153078) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol.

Molecular Properties

Compound Name2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol
PubChem CID91153078
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol
SMILESCCCCC(C)(C=O)CC(C)(C)C(C)=O.CO
InChIInChI=1S/C13H24O2.CH4O/c1-6-7-8-13(5,10-14)9-12(3,4)11(2)15;1-2/h10H,6-9H2,1-5H3;2H,1H3
InChIKeyYRTCUQKPMKFUEV-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
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3-amino-3-butylheptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol?
The IUPAC name of 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol (CID 91153078) is 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol.
What is the SMILES notation for 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol?
The canonical SMILES for 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol is CCCCC(C)(C=O)CC(C)(C)C(C)=O.CO.
What is the InChIKey of 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol?
The InChIKey is YRTCUQKPMKFUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.CH4O/c1-6-7-8-13(5,10-14)9-12(3,4)11(2)15;1-2/h10H,6-9H2,1-5H3;2H,1H3.
What are the key properties of 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol?
2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol has a molecular weight of 244.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2,4,4-trimethyl-5-oxohexanal;methanol is sourced from PubChem (CID 91153078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).