(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid

C19H36O6S — CID 132608635

IUPAC(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid
SMILESCCCCCCC(O)C/C=C\CCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C19H36O6S/c1-3-4-5-11-14-17(20)15-12-9-7-6-8-10-13-16-18(19(21)25-2)26(22,23)24/h9,12,17-18,20H,3-8,10-11,13-16H2,1-2H3,(H,22,23,24)/b12-9-
InChIKeyGUUFNWWGBMVQPW-XFXZXTDPSA-N
MW392.56 g/mol
LogP4.03
Rot. Bonds16

About (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid

(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid (PubChem CID 132608635) has the molecular formula C19H36O6S and a molecular weight of 392.56 g/mol. Its IUPAC name is (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid.

Molecular Properties

Compound Name(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid
PubChem CID132608635
Molecular FormulaC19H36O6S
Molecular Weight392.56 g/mol
Exact Mass392.22
IUPAC Name(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid
SMILESCCCCCCC(O)C/C=C\CCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C19H36O6S/c1-3-4-5-11-14-17(20)15-12-9-7-6-8-10-13-16-18(19(21)25-2)26(22,23)24/h9,12,17-18,20H,3-8,10-11,13-16H2,1-2H3,(H,22,23,24)/b12-9-
InChIKeyGUUFNWWGBMVQPW-XFXZXTDPSA-N
XLogP4.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
CID 87781687
CID 175883907
CID 175883907
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
CID 169423580
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
(E)-heptadec-7-en-5-ol
CID 122442571

Frequently Asked Questions

What is the IUPAC name of (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid?
The IUPAC name of (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid (CID 132608635) is (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid.
What is the SMILES notation for (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid?
The canonical SMILES for (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid is CCCCCCC(O)C/C=C\CCCCCCC(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid?
The InChIKey is GUUFNWWGBMVQPW-XFXZXTDPSA-N. The full InChI is InChI=1S/C19H36O6S/c1-3-4-5-11-14-17(20)15-12-9-7-6-8-10-13-16-18(19(21)25-2)26(22,23)24/h9,12,17-18,20H,3-8,10-11,13-16H2,1-2H3,(H,22,23,24)/b12-9-.
What are the key properties of (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid?
(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid has a molecular weight of 392.56 g/mol, XLogP of 4.03, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid is sourced from PubChem (CID 132608635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).