1-O-octan-3-yl 4-O-sulfo butanedioate

C12H22O7S — CID 159094394

IUPAC1-O-octan-3-yl 4-O-sulfo butanedioate
SMILESCCCCCC(CC)OC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-3-5-6-7-10(4-2)18-11(13)8-9-12(14)19-20(15,16)17/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyKCLZVYWVGYHCCK-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.01
Rot. Bonds10

About 1-O-octan-3-yl 4-O-sulfo butanedioate

1-O-octan-3-yl 4-O-sulfo butanedioate (PubChem CID 159094394) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-O-octan-3-yl 4-O-sulfo butanedioate.

Molecular Properties

Compound Name1-O-octan-3-yl 4-O-sulfo butanedioate
PubChem CID159094394
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name1-O-octan-3-yl 4-O-sulfo butanedioate
SMILESCCCCCC(CC)OC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-3-5-6-7-10(4-2)18-11(13)8-9-12(14)19-20(15,16)17/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyKCLZVYWVGYHCCK-UHFFFAOYSA-N
XLogP2.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

dioctan-3-yl butanedioate
CID 22101652
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl butanoate
CID 551228
undecan-3-yl nonanoate
CID 140749833
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
sodium 4-octan-3-yloxy-4-oxobutanoate
CID 23707009
disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)
CID 173413332
sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate
CID 88653422
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030

Frequently Asked Questions

What is the IUPAC name of 1-O-octan-3-yl 4-O-sulfo butanedioate?
The IUPAC name of 1-O-octan-3-yl 4-O-sulfo butanedioate (CID 159094394) is 1-O-octan-3-yl 4-O-sulfo butanedioate.
What is the SMILES notation for 1-O-octan-3-yl 4-O-sulfo butanedioate?
The canonical SMILES for 1-O-octan-3-yl 4-O-sulfo butanedioate is CCCCCC(CC)OC(=O)CCC(=O)OS(=O)(=O)O.
What is the InChIKey of 1-O-octan-3-yl 4-O-sulfo butanedioate?
The InChIKey is KCLZVYWVGYHCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c1-3-5-6-7-10(4-2)18-11(13)8-9-12(14)19-20(15,16)17/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 1-O-octan-3-yl 4-O-sulfo butanedioate?
1-O-octan-3-yl 4-O-sulfo butanedioate has a molecular weight of 310.37 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octan-3-yl 4-O-sulfo butanedioate is sourced from PubChem (CID 159094394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).