butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol

C21H42O8S — CID 87720092

IUPACbutanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol
SMILESO=C(O)CCC(=O)O.OCCOCCOCC(O)CCCCCCCCCCCS
InChIInChI=1S/C17H36O4S.C4H6O4/c18-11-12-20-13-14-21-16-17(19)10-8-6-4-2-1-3-5-7-9-15-22;5-3(6)1-2-4(7)8/h17-19,22H,1-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyBJCJBCWKGQDIAE-UHFFFAOYSA-N
MW454.63 g/mol
LogP3.14
Rot. Bonds21

About butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol

butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol (PubChem CID 87720092) has the molecular formula C21H42O8S and a molecular weight of 454.63 g/mol. Its IUPAC name is butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol.

Molecular Properties

Compound Namebutanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol
PubChem CID87720092
Molecular FormulaC21H42O8S
Molecular Weight454.63 g/mol
Exact Mass454.26
IUPAC Namebutanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol
SMILESO=C(O)CCC(=O)O.OCCOCCOCC(O)CCCCCCCCCCCS
InChIInChI=1S/C17H36O4S.C4H6O4/c18-11-12-20-13-14-21-16-17(19)10-8-6-4-2-1-3-5-7-9-15-22;5-3(6)1-2-4(7)8/h17-19,22H,1-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyBJCJBCWKGQDIAE-UHFFFAOYSA-N
XLogP3.14
TPSA133.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-13-sulfanyltridecan-2-ol
CID 134163545
1,8-bis[2-(2-hydroxyethoxy)ethoxy]octane-2,7-diol
CID 142397445
butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol
CID 161461664
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]tetradecan-2-ol
CID 139267706
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 140523672
5-hydroxy-6-(2-hydroxyethoxy)hexanamide
CID 175269761
azane;1-[2-(2-hydroxyethoxy)ethoxy]tetradecan-2-ol;hydrate
CID 173484113
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-ol
CID 140523631
4-hydroxy-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanal
CID 175781018
acetic acid;1-(2-hydroxyethoxy)hexan-2-ol
CID 87319718
5-(2-hydroxyheptadecoxy)pentanoic acid
CID 139709374
1-[2-(2-hydroxyethoxy)ethoxy]hexan-2-ol;prop-2-enoic acid
CID 88661046

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol?
The IUPAC name of butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol (CID 87720092) is butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol.
What is the SMILES notation for butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol?
The canonical SMILES for butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol is O=C(O)CCC(=O)O.OCCOCCOCC(O)CCCCCCCCCCCS.
What is the InChIKey of butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol?
The InChIKey is BJCJBCWKGQDIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4S.C4H6O4/c18-11-12-20-13-14-21-16-17(19)10-8-6-4-2-1-3-5-7-9-15-22;5-3(6)1-2-4(7)8/h17-19,22H,1-16H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol?
butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol has a molecular weight of 454.63 g/mol, XLogP of 3.14, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol is sourced from PubChem (CID 87720092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).