2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

C21H40O4 — CID 5354172

IUPAC2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(C)O
InChIInChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3/b13-10-/t19?,20-/m1/s1
InChIKeyJZSMZIOJUHECHW-GTJZZHROSA-N
MW356.55 g/mol
LogP4.92
Rot. Bonds17

About 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 5354172) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID5354172
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(C)O
InChIInChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3/b13-10-/t19?,20-/m1/s1
InChIKeyJZSMZIOJUHECHW-GTJZZHROSA-N
XLogP4.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 5354172) is 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is JZSMZIOJUHECHW-GTJZZHROSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3/b13-10-/t19?,20-/m1/s1.
What are the key properties of 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 356.55 g/mol, XLogP of 4.92, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 5354172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).