didodecyl 2-(dodecylsulfanylmethyl)butanedioate

C41H80O4S — CID 154108152

IUPACdidodecyl 2-(dodecylsulfanylmethyl)butanedioate
SMILESCCCCCCCCCCCCOC(=O)CC(CSCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C41H80O4S/c1-4-7-10-13-16-19-22-25-28-31-34-44-40(42)37-39(38-46-36-33-30-27-24-21-18-15-12-9-6-3)41(43)45-35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3
InChIKeyWUBWTWRYURAWAY-UHFFFAOYSA-N
MW669.15 g/mol
LogP13.57
Rot. Bonds38

About didodecyl 2-(dodecylsulfanylmethyl)butanedioate

didodecyl 2-(dodecylsulfanylmethyl)butanedioate (PubChem CID 154108152) has the molecular formula C41H80O4S and a molecular weight of 669.15 g/mol. Its IUPAC name is didodecyl 2-(dodecylsulfanylmethyl)butanedioate.

Molecular Properties

Compound Namedidodecyl 2-(dodecylsulfanylmethyl)butanedioate
PubChem CID154108152
Molecular FormulaC41H80O4S
Molecular Weight669.15 g/mol
Exact Mass668.58
IUPAC Namedidodecyl 2-(dodecylsulfanylmethyl)butanedioate
SMILESCCCCCCCCCCCCOC(=O)CC(CSCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C41H80O4S/c1-4-7-10-13-16-19-22-25-28-31-34-44-40(42)37-39(38-46-36-33-30-27-24-21-18-15-12-9-6-3)41(43)45-35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3
InChIKeyWUBWTWRYURAWAY-UHFFFAOYSA-N
XLogP13.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.15
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate
CID 154158253
dihexyl 2-ethylbutanedioate
CID 138539583
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
butyl 3-decylsulfanylpropanoate
CID 170856947
dipropyl 2-heptylbutanedioate
CID 174805118
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-(dodecylsulfanylmethyl)butanedioate?
The IUPAC name of didodecyl 2-(dodecylsulfanylmethyl)butanedioate (CID 154108152) is didodecyl 2-(dodecylsulfanylmethyl)butanedioate.
What is the SMILES notation for didodecyl 2-(dodecylsulfanylmethyl)butanedioate?
The canonical SMILES for didodecyl 2-(dodecylsulfanylmethyl)butanedioate is CCCCCCCCCCCCOC(=O)CC(CSCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 2-(dodecylsulfanylmethyl)butanedioate?
The InChIKey is WUBWTWRYURAWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4S/c1-4-7-10-13-16-19-22-25-28-31-34-44-40(42)37-39(38-46-36-33-30-27-24-21-18-15-12-9-6-3)41(43)45-35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3.
What are the key properties of didodecyl 2-(dodecylsulfanylmethyl)butanedioate?
didodecyl 2-(dodecylsulfanylmethyl)butanedioate has a molecular weight of 669.15 g/mol, XLogP of 13.57, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-(dodecylsulfanylmethyl)butanedioate is sourced from PubChem (CID 154108152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).