2-butyl-2-methoxypropanedial

C8H14O3 — CID 141040124

IUPAC2-butyl-2-methoxypropanedial
SMILESCCCCC(C=O)(C=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-8(6-9,7-10)11-2/h6-7H,3-5H2,1-2H3
InChIKeyXLZKUDGZFPJXOA-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.96
Rot. Bonds6

About 2-butyl-2-methoxypropanedial

2-butyl-2-methoxypropanedial (PubChem CID 141040124) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-butyl-2-methoxypropanedial.

Molecular Properties

Compound Name2-butyl-2-methoxypropanedial
PubChem CID141040124
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-butyl-2-methoxypropanedial
SMILESCCCCC(C=O)(C=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-8(6-9,7-10)11-2/h6-7H,3-5H2,1-2H3
InChIKeyXLZKUDGZFPJXOA-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dibutylpropanedial
CID 15324202
2,2-dimethoxyheptadecanal
CID 142766531
CID 59070082
CID 59070082
2-methyl-2-sulfanylhexanal
CID 88843028
(2R)-2-amino-2-methylhexanal
CID 144823365
2,2-difluorodecanal
CID 14644932
2-amino-2-ethylhexanal
CID 89415395
N-(5-formylnonan-5-yl)formamide
CID 173139788
3-methoxy-3-methylheptan-2-one
CID 87290850
2-dimethylsilyloxy-3-methoxy-3-methylheptanal
CID 173390644
3-methoxyheptan-3-amine
CID 87397184
2-methoxy-2-methylpropane;pentane
CID 22145886

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methoxypropanedial?
The IUPAC name of 2-butyl-2-methoxypropanedial (CID 141040124) is 2-butyl-2-methoxypropanedial.
What is the SMILES notation for 2-butyl-2-methoxypropanedial?
The canonical SMILES for 2-butyl-2-methoxypropanedial is CCCCC(C=O)(C=O)OC.
What is the InChIKey of 2-butyl-2-methoxypropanedial?
The InChIKey is XLZKUDGZFPJXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-8(6-9,7-10)11-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butyl-2-methoxypropanedial?
2-butyl-2-methoxypropanedial has a molecular weight of 158.20 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methoxypropanedial is sourced from PubChem (CID 141040124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).