2,2-dimethylhexadecanal;2-hydroxyacetaldehyde

C20H40O3 — CID 121365643

IUPAC2,2-dimethylhexadecanal;2-hydroxyacetaldehyde
SMILESCCCCCCCCCCCCCCC(C)(C)C=O.O=CCO
InChIInChI=1S/C18H36O.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,3)17-19;3-1-2-4/h17H,4-16H2,1-3H3;1,4H,2H2
InChIKeyDVTOKEKQWKJULP-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.48
Rot. Bonds15

About 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde

2,2-dimethylhexadecanal;2-hydroxyacetaldehyde (PubChem CID 121365643) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde.

Molecular Properties

Compound Name2,2-dimethylhexadecanal;2-hydroxyacetaldehyde
PubChem CID121365643
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name2,2-dimethylhexadecanal;2-hydroxyacetaldehyde
SMILESCCCCCCCCCCCCCCC(C)(C)C=O.O=CCO
InChIInChI=1S/C18H36O.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,3)17-19;3-1-2-4/h17H,4-16H2,1-3H3;1,4H,2H2
InChIKeyDVTOKEKQWKJULP-UHFFFAOYSA-N
XLogP5.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyloctanedial
CID 101002549
2-hydroxy-2-methylundecanal
CID 66038378
(2R)-2-amino-2-methylnonanal
CID 145052924
2-methyl-2-sulfanyldecanal
CID 154228508
2-amino-2-methylundecanal
CID 175716419
4-hydroxy-4-methyl-3-oxotridecanal
CID 173417901
2-fluoro-2-methylhexadecan-1-ol
CID 139634379
2,2-diaminononadecanal
CID 174639671
2,2-diethylundecanal
CID 152675442
2,2-difluorodecanal
CID 14644932
3-(dodecylamino)-2,2-dimethylpropanal
CID 15555434
2-methyl-2-pentylnonan-1-ol
CID 138503898

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde?
The IUPAC name of 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde (CID 121365643) is 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde.
What is the SMILES notation for 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde?
The canonical SMILES for 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde is CCCCCCCCCCCCCCC(C)(C)C=O.O=CCO.
What is the InChIKey of 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde?
The InChIKey is DVTOKEKQWKJULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,3)17-19;3-1-2-4/h17H,4-16H2,1-3H3;1,4H,2H2.
What are the key properties of 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde?
2,2-dimethylhexadecanal;2-hydroxyacetaldehyde has a molecular weight of 328.54 g/mol, XLogP of 5.48, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexadecanal;2-hydroxyacetaldehyde is sourced from PubChem (CID 121365643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).