2,2-diethylhexadecanethial

C20H40S — CID 22725707

IUPAC2,2-diethylhexadecanethial
SMILESCCCCCCCCCCCCCCC(C=S)(CC)CC
InChIInChI=1S/C20H40S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20(5-2,6-3)19-21/h19H,4-18H2,1-3H3
InChIKeyZMINKOHLXFFJTB-UHFFFAOYSA-N
MW312.61 g/mol
LogP7.88
Rot. Bonds16

About 2,2-diethylhexadecanethial

2,2-diethylhexadecanethial (PubChem CID 22725707) has the molecular formula C20H40S and a molecular weight of 312.61 g/mol. Its IUPAC name is 2,2-diethylhexadecanethial.

Molecular Properties

Compound Name2,2-diethylhexadecanethial
PubChem CID22725707
Molecular FormulaC20H40S
Molecular Weight312.61 g/mol
Exact Mass312.29
IUPAC Name2,2-diethylhexadecanethial
SMILESCCCCCCCCCCCCCCC(C=S)(CC)CC
InChIInChI=1S/C20H40S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20(5-2,6-3)19-21/h19H,4-18H2,1-3H3
InChIKeyZMINKOHLXFFJTB-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.61
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-diethylundecanal
CID 152675442
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
3-ethyl-3-methyldecane
CID 545661
3-ethyl-3-methyltetradecane
CID 54159558
3,3-dimethyldodecane
CID 15930786
7-butyl-7-ethyltetradecane
CID 174665936
3,3-dimethylpentadecane
CID 86034940
3,3-difluorooctane
CID 54258569
3-ethyl-3-methyldodecane
CID 56619966

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylhexadecanethial?
The IUPAC name of 2,2-diethylhexadecanethial (CID 22725707) is 2,2-diethylhexadecanethial.
What is the SMILES notation for 2,2-diethylhexadecanethial?
The canonical SMILES for 2,2-diethylhexadecanethial is CCCCCCCCCCCCCCC(C=S)(CC)CC.
What is the InChIKey of 2,2-diethylhexadecanethial?
The InChIKey is ZMINKOHLXFFJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20(5-2,6-3)19-21/h19H,4-18H2,1-3H3.
What are the key properties of 2,2-diethylhexadecanethial?
2,2-diethylhexadecanethial has a molecular weight of 312.61 g/mol, XLogP of 7.88, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylhexadecanethial is sourced from PubChem (CID 22725707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).