2-ethyldodecyl 3-sulfooxypropanoate

C17H34O6S — CID 18955018

IUPAC2-ethyldodecyl 3-sulfooxypropanoate
SMILESCCCCCCCCCCC(CC)COC(=O)CCOS(=O)(=O)O
InChIInChI=1S/C17H34O6S/c1-3-5-6-7-8-9-10-11-12-16(4-2)15-22-17(18)13-14-23-24(19,20)21/h16H,3-15H2,1-2H3,(H,19,20,21)
InChIKeyZTSREOSOTXCXEG-UHFFFAOYSA-N
MW366.52 g/mol
LogP4.30
Rot. Bonds16

About 2-ethyldodecyl 3-sulfooxypropanoate

2-ethyldodecyl 3-sulfooxypropanoate (PubChem CID 18955018) has the molecular formula C17H34O6S and a molecular weight of 366.52 g/mol. Its IUPAC name is 2-ethyldodecyl 3-sulfooxypropanoate.

Molecular Properties

Compound Name2-ethyldodecyl 3-sulfooxypropanoate
PubChem CID18955018
Molecular FormulaC17H34O6S
Molecular Weight366.52 g/mol
Exact Mass366.21
IUPAC Name2-ethyldodecyl 3-sulfooxypropanoate
SMILESCCCCCCCCCCC(CC)COC(=O)CCOS(=O)(=O)O
InChIInChI=1S/C17H34O6S/c1-3-5-6-7-8-9-10-11-12-16(4-2)15-22-17(18)13-14-23-24(19,20)21/h16H,3-15H2,1-2H3,(H,19,20,21)
InChIKeyZTSREOSOTXCXEG-UHFFFAOYSA-N
XLogP4.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
octadecyl 3-sulfooxypropanoate
CID 18955072
2-butyldecyl 2-sulfooxyacetate
CID 18954978
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethyltridecyl propanoate
CID 172787512
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of 2-ethyldodecyl 3-sulfooxypropanoate?
The IUPAC name of 2-ethyldodecyl 3-sulfooxypropanoate (CID 18955018) is 2-ethyldodecyl 3-sulfooxypropanoate.
What is the SMILES notation for 2-ethyldodecyl 3-sulfooxypropanoate?
The canonical SMILES for 2-ethyldodecyl 3-sulfooxypropanoate is CCCCCCCCCCC(CC)COC(=O)CCOS(=O)(=O)O.
What is the InChIKey of 2-ethyldodecyl 3-sulfooxypropanoate?
The InChIKey is ZTSREOSOTXCXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O6S/c1-3-5-6-7-8-9-10-11-12-16(4-2)15-22-17(18)13-14-23-24(19,20)21/h16H,3-15H2,1-2H3,(H,19,20,21).
What are the key properties of 2-ethyldodecyl 3-sulfooxypropanoate?
2-ethyldodecyl 3-sulfooxypropanoate has a molecular weight of 366.52 g/mol, XLogP of 4.30, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyldodecyl 3-sulfooxypropanoate is sourced from PubChem (CID 18955018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).