2,2-dimethoxyheptadecanal

C19H38O3 — CID 142766531

IUPAC2,2-dimethoxyheptadecanal
SMILESCCCCCCCCCCCCCCCC(C=O)(OC)OC
InChIInChI=1S/C19H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-20,21-2)22-3/h18H,4-17H2,1-3H3
InChIKeyBNYCJAIFQLTUEY-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.66
Rot. Bonds17

About 2,2-dimethoxyheptadecanal

2,2-dimethoxyheptadecanal (PubChem CID 142766531) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 2,2-dimethoxyheptadecanal.

Molecular Properties

Compound Name2,2-dimethoxyheptadecanal
PubChem CID142766531
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name2,2-dimethoxyheptadecanal
SMILESCCCCCCCCCCCCCCCC(C=O)(OC)OC
InChIInChI=1S/C19H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-20,21-2)22-3/h18H,4-17H2,1-3H3
InChIKeyBNYCJAIFQLTUEY-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-methoxy-11-nonyltetracosane
CID 159441841
1,1,1-trimethoxytridecane
CID 102481821
2-butyl-2-methoxypropanedial
CID 141040124
2,2-diaminononadecanal
CID 174639671
2,2-diethylundecanal
CID 152675442
2,2-difluorodecanal
CID 14644932
(2R)-2-amino-2-methylnonanal
CID 145052924
2-hydroxy-2-methylundecanal
CID 66038378
2-amino-2-methylundecanal
CID 175716419
2-methyl-2-sulfanyldecanal
CID 154228508
methyl formate;octane;hydrochloride
CID 174875617
10-methoxy-10-propylicosane
CID 158279749

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyheptadecanal?
The IUPAC name of 2,2-dimethoxyheptadecanal (CID 142766531) is 2,2-dimethoxyheptadecanal.
What is the SMILES notation for 2,2-dimethoxyheptadecanal?
The canonical SMILES for 2,2-dimethoxyheptadecanal is CCCCCCCCCCCCCCCC(C=O)(OC)OC.
What is the InChIKey of 2,2-dimethoxyheptadecanal?
The InChIKey is BNYCJAIFQLTUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-20,21-2)22-3/h18H,4-17H2,1-3H3.
What are the key properties of 2,2-dimethoxyheptadecanal?
2,2-dimethoxyheptadecanal has a molecular weight of 314.51 g/mol, XLogP of 5.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyheptadecanal is sourced from PubChem (CID 142766531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).