[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate

C19H38O4S — CID 121330829

IUPAC[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C19H38O4S/c1-3-4-5-13-16-19(20)17-14-11-9-7-6-8-10-12-15-18-23-24(2,21)22/h11,14,19-20H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
InChIKeyLBDJWBNLXUHTIP-KWRJMZDGSA-N
MW362.58 g/mol
LogP4.97
Rot. Bonds17

About [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate

[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate (PubChem CID 121330829) has the molecular formula C19H38O4S and a molecular weight of 362.58 g/mol. Its IUPAC name is [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate.

Molecular Properties

Compound Name[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
PubChem CID121330829
Molecular FormulaC19H38O4S
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Name[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C19H38O4S/c1-3-4-5-13-16-19(20)17-14-11-9-7-6-8-10-12-15-18-23-24(2,21)22/h11,14,19-20H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
InChIKeyLBDJWBNLXUHTIP-KWRJMZDGSA-N
XLogP4.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
(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
dec-4-enyl methanesulfonate
CID 123139134
(E)-heptadec-7-en-5-ol
CID 122442571
(E)-12-hydroxyoctadec-9-enal
CID 87273358
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438

Frequently Asked Questions

What is the IUPAC name of [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate?
The IUPAC name of [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate (CID 121330829) is [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate.
What is the SMILES notation for [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate?
The canonical SMILES for [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate is CCCCCC[C@@H](O)C/C=C\CCCCCCCCOS(C)(=O)=O.
What is the InChIKey of [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate?
The InChIKey is LBDJWBNLXUHTIP-KWRJMZDGSA-N. The full InChI is InChI=1S/C19H38O4S/c1-3-4-5-13-16-19(20)17-14-11-9-7-6-8-10-12-15-18-23-24(2,21)22/h11,14,19-20H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1.
What are the key properties of [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate?
[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate has a molecular weight of 362.58 g/mol, XLogP of 4.97, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate is sourced from PubChem (CID 121330829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).