2-methyl-4,4-dipropoxybutanal

C11H22O3 — CID 163758493

IUPAC2-methyl-4,4-dipropoxybutanal
SMILESCCCOC(CC(C)C=O)OCCC
InChIInChI=1S/C11H22O3/c1-4-6-13-11(14-7-5-2)8-10(3)9-12/h9-11H,4-8H2,1-3H3
InChIKeyLWDCKGHTFHJUQL-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.39
Rot. Bonds9

About 2-methyl-4,4-dipropoxybutanal

2-methyl-4,4-dipropoxybutanal (PubChem CID 163758493) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2-methyl-4,4-dipropoxybutanal.

Molecular Properties

Compound Name2-methyl-4,4-dipropoxybutanal
PubChem CID163758493
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2-methyl-4,4-dipropoxybutanal
SMILESCCCOC(CC(C)C=O)OCCC
InChIInChI=1S/C11H22O3/c1-4-6-13-11(14-7-5-2)8-10(3)9-12/h9-11H,4-8H2,1-3H3
InChIKeyLWDCKGHTFHJUQL-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-butoxy-2,4-dimethylpentanal
CID 89205159
(2R,4R,6R,8R)-2,4,6,8-tetramethylundecanal
CID 10900342
(2R,3R)-2,3-dipropoxybutane
CID 118445331
2,4,5-trimethylhexanal
CID 21437617
potassium;hydride;2-methylpentanal
CID 173401246
3-ethylsulfonyl-2-methylpropanal
CID 20592362
(2R,4S)-2,4,6-trimethylheptanal
CID 170849644
magnesium;hydride;1-propoxyethanol
CID 174529104
1-methoxy-1-propoxypropane
CID 19963975
5-propoxyhexanal
CID 57004791
N,N-diethyl-1-propoxyethanamine
CID 173093623
2-methylpentanal;propanal
CID 23460116

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4-dipropoxybutanal?
The IUPAC name of 2-methyl-4,4-dipropoxybutanal (CID 163758493) is 2-methyl-4,4-dipropoxybutanal.
What is the SMILES notation for 2-methyl-4,4-dipropoxybutanal?
The canonical SMILES for 2-methyl-4,4-dipropoxybutanal is CCCOC(CC(C)C=O)OCCC.
What is the InChIKey of 2-methyl-4,4-dipropoxybutanal?
The InChIKey is LWDCKGHTFHJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-6-13-11(14-7-5-2)8-10(3)9-12/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-methyl-4,4-dipropoxybutanal?
2-methyl-4,4-dipropoxybutanal has a molecular weight of 202.29 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4-dipropoxybutanal is sourced from PubChem (CID 163758493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).