propan-2-yl 12-hydroxyoctadecanoate

C21H42O3 — CID 12715638

IUPACpropan-2-yl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h19-20,22H,4-18H2,1-3H3
InChIKeyKNVAYBMMCPLDOZ-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.17
Rot. Bonds17

About propan-2-yl 12-hydroxyoctadecanoate

propan-2-yl 12-hydroxyoctadecanoate (PubChem CID 12715638) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is propan-2-yl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Namepropan-2-yl 12-hydroxyoctadecanoate
PubChem CID12715638
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namepropan-2-yl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h19-20,22H,4-18H2,1-3H3
InChIKeyKNVAYBMMCPLDOZ-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 12-hydroxyoctadecanoate?
The IUPAC name of propan-2-yl 12-hydroxyoctadecanoate (CID 12715638) is propan-2-yl 12-hydroxyoctadecanoate.
What is the SMILES notation for propan-2-yl 12-hydroxyoctadecanoate?
The canonical SMILES for propan-2-yl 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 12-hydroxyoctadecanoate?
The InChIKey is KNVAYBMMCPLDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h19-20,22H,4-18H2,1-3H3.
What are the key properties of propan-2-yl 12-hydroxyoctadecanoate?
propan-2-yl 12-hydroxyoctadecanoate has a molecular weight of 342.56 g/mol, XLogP of 6.17, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 12-hydroxyoctadecanoate is sourced from PubChem (CID 12715638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).