2,18-dihydroxyoctadecanoic acid;sulfuric acid

C18H38O8S — CID 175211689

IUPAC2,18-dihydroxyoctadecanoic acid;sulfuric acid
SMILESO=C(O)C(O)CCCCCCCCCCCCCCCCO.O=S(=O)(O)O
InChIInChI=1S/C18H36O4.H2O4S/c19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)18(21)22;1-5(2,3)4/h17,19-20H,1-16H2,(H,21,22);(H2,1,2,3,4)
InChIKeyVENSFRJJMAFZAJ-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.62
Rot. Bonds17

About 2,18-dihydroxyoctadecanoic acid;sulfuric acid

2,18-dihydroxyoctadecanoic acid;sulfuric acid (PubChem CID 175211689) has the molecular formula C18H38O8S and a molecular weight of 414.56 g/mol. Its IUPAC name is 2,18-dihydroxyoctadecanoic acid;sulfuric acid.

Molecular Properties

Compound Name2,18-dihydroxyoctadecanoic acid;sulfuric acid
PubChem CID175211689
Molecular FormulaC18H38O8S
Molecular Weight414.56 g/mol
Exact Mass414.23
IUPAC Name2,18-dihydroxyoctadecanoic acid;sulfuric acid
SMILESO=C(O)C(O)CCCCCCCCCCCCCCCCO.O=S(=O)(O)O
InChIInChI=1S/C18H36O4.H2O4S/c19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)18(21)22;1-5(2,3)4/h17,19-20H,1-16H2,(H,21,22);(H2,1,2,3,4)
InChIKeyVENSFRJJMAFZAJ-UHFFFAOYSA-N
XLogP3.62
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.62
H-Bond Donors ≤ 55
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

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CID 23158566
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CID 19591822
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CID 144842569
2-hydroxytridecanoic acid
CID 5282901
2-hydroxynonanedioic acid
CID 12760708
2-hydroxydecanoic acid
CID 161255514
2-hydroxy-17-methyloctadecanoic acid
CID 23427391
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxyoctadecanoic acid
CID 87724091
3,22-dihydroxy-2-methylidenedocosanoic acid
CID 155224872
3,8-dihydroxy-2-methylideneoctanoic acid
CID 57063055
2-amino-4-hydroxy-3,3-dimethylbutanoic acid;2,6-dihydroxyhexanoic acid
CID 174310964

Frequently Asked Questions

What is the IUPAC name of 2,18-dihydroxyoctadecanoic acid;sulfuric acid?
The IUPAC name of 2,18-dihydroxyoctadecanoic acid;sulfuric acid (CID 175211689) is 2,18-dihydroxyoctadecanoic acid;sulfuric acid.
What is the SMILES notation for 2,18-dihydroxyoctadecanoic acid;sulfuric acid?
The canonical SMILES for 2,18-dihydroxyoctadecanoic acid;sulfuric acid is O=C(O)C(O)CCCCCCCCCCCCCCCCO.O=S(=O)(O)O.
What is the InChIKey of 2,18-dihydroxyoctadecanoic acid;sulfuric acid?
The InChIKey is VENSFRJJMAFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4.H2O4S/c19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)18(21)22;1-5(2,3)4/h17,19-20H,1-16H2,(H,21,22);(H2,1,2,3,4).
What are the key properties of 2,18-dihydroxyoctadecanoic acid;sulfuric acid?
2,18-dihydroxyoctadecanoic acid;sulfuric acid has a molecular weight of 414.56 g/mol, XLogP of 3.62, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-dihydroxyoctadecanoic acid;sulfuric acid is sourced from PubChem (CID 175211689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).