2,2-dioctylbutanedioic acid;sulfane

C20H40O4S — CID 174869695

IUPAC2,2-dioctylbutanedioic acid;sulfane
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)O)C(=O)O.S
InChIInChI=1S/C20H38O4.H2S/c1-3-5-7-9-11-13-15-20(19(23)24,17-18(21)22)16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,23,24);1H2
InChIKeyCKWCEHTXQTUQNJ-UHFFFAOYSA-N
MW376.60 g/mol
LogP6.15
Rot. Bonds17

About 2,2-dioctylbutanedioic acid;sulfane

2,2-dioctylbutanedioic acid;sulfane (PubChem CID 174869695) has the molecular formula C20H40O4S and a molecular weight of 376.60 g/mol. Its IUPAC name is 2,2-dioctylbutanedioic acid;sulfane.

Molecular Properties

Compound Name2,2-dioctylbutanedioic acid;sulfane
PubChem CID174869695
Molecular FormulaC20H40O4S
Molecular Weight376.60 g/mol
Exact Mass376.26
IUPAC Name2,2-dioctylbutanedioic acid;sulfane
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)O)C(=O)O.S
InChIInChI=1S/C20H38O4.H2S/c1-3-5-7-9-11-13-15-20(19(23)24,17-18(21)22)16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,23,24);1H2
InChIKeyCKWCEHTXQTUQNJ-UHFFFAOYSA-N
XLogP6.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(pentadecyl)butanedioic acid
CID 88541002
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
2,2-dibutylbutanedioic acid
CID 22052925
2,2-diethylnonadecanoic acid
CID 139750929
2,2-diethyltridecanoic acid
CID 138578067
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211

Frequently Asked Questions

What is the IUPAC name of 2,2-dioctylbutanedioic acid;sulfane?
The IUPAC name of 2,2-dioctylbutanedioic acid;sulfane (CID 174869695) is 2,2-dioctylbutanedioic acid;sulfane.
What is the SMILES notation for 2,2-dioctylbutanedioic acid;sulfane?
The canonical SMILES for 2,2-dioctylbutanedioic acid;sulfane is CCCCCCCCC(CCCCCCCC)(CC(=O)O)C(=O)O.S.
What is the InChIKey of 2,2-dioctylbutanedioic acid;sulfane?
The InChIKey is CKWCEHTXQTUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4.H2S/c1-3-5-7-9-11-13-15-20(19(23)24,17-18(21)22)16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,23,24);1H2.
What are the key properties of 2,2-dioctylbutanedioic acid;sulfane?
2,2-dioctylbutanedioic acid;sulfane has a molecular weight of 376.60 g/mol, XLogP of 6.15, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctylbutanedioic acid;sulfane is sourced from PubChem (CID 174869695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).