3-(2,4-dimethylpentoxymethyl)pentanedial

C13H24O3 — CID 134502166

IUPAC3-(2,4-dimethylpentoxymethyl)pentanedial
SMILESCC(C)CC(C)COCC(CC=O)CC=O
InChIInChI=1S/C13H24O3/c1-11(2)8-12(3)9-16-10-13(4-6-14)5-7-15/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKeyNRXGHQGCWIBPPP-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.48
Rot. Bonds10

About 3-(2,4-dimethylpentoxymethyl)pentanedial

3-(2,4-dimethylpentoxymethyl)pentanedial (PubChem CID 134502166) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-(2,4-dimethylpentoxymethyl)pentanedial.

Molecular Properties

Compound Name3-(2,4-dimethylpentoxymethyl)pentanedial
PubChem CID134502166
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-(2,4-dimethylpentoxymethyl)pentanedial
SMILESCC(C)CC(C)COCC(CC=O)CC=O
InChIInChI=1S/C13H24O3/c1-11(2)8-12(3)9-16-10-13(4-6-14)5-7-15/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKeyNRXGHQGCWIBPPP-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethylheptanal
CID 57105228
5,7,9-trimethyldecanal
CID 135207816
(3S)-3-methylhexanedial
CID 129384452
3-hydroxy-6,8-dimethylnonanal
CID 87291024
CID 88668128
CID 88668128
(2R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 174384089
O-(2,4-dimethylpentyl)hydroxylamine
CID 130481155
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
(3S)-4-hexoxy-3-methylbutanal
CID 59869392
potassium;hydride;3-methylbutanal
CID 173363476
3,7,11-trimethyldodecanal
CID 14420009
3-benzyl-5-methylhexanal
CID 91400659

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpentoxymethyl)pentanedial?
The IUPAC name of 3-(2,4-dimethylpentoxymethyl)pentanedial (CID 134502166) is 3-(2,4-dimethylpentoxymethyl)pentanedial.
What is the SMILES notation for 3-(2,4-dimethylpentoxymethyl)pentanedial?
The canonical SMILES for 3-(2,4-dimethylpentoxymethyl)pentanedial is CC(C)CC(C)COCC(CC=O)CC=O.
What is the InChIKey of 3-(2,4-dimethylpentoxymethyl)pentanedial?
The InChIKey is NRXGHQGCWIBPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2)8-12(3)9-16-10-13(4-6-14)5-7-15/h6-7,11-13H,4-5,8-10H2,1-3H3.
What are the key properties of 3-(2,4-dimethylpentoxymethyl)pentanedial?
3-(2,4-dimethylpentoxymethyl)pentanedial has a molecular weight of 228.33 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpentoxymethyl)pentanedial is sourced from PubChem (CID 134502166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).