1-hydroxypropan-2-yl octadecanoate

C21H42O3 — CID 19818079

IUPAC1-hydroxypropan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CO
InChIInChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20(2)19-22/h20,22H,3-19H2,1-2H3
InChIKeyIBQWRULIBDEOPW-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.17
Rot. Bonds18

About 1-hydroxypropan-2-yl octadecanoate

1-hydroxypropan-2-yl octadecanoate (PubChem CID 19818079) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl octadecanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl octadecanoate
PubChem CID19818079
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name1-hydroxypropan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CO
InChIInChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20(2)19-22/h20,22H,3-19H2,1-2H3
InChIKeyIBQWRULIBDEOPW-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
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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Related Compounds

1-hydroxypropan-2-yl henicosanoate
CID 102118706
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-hydroxypropan-2-yl 6-hydroxyhexanoate
CID 58519851
4-hydroxybutan-2-yl octadecanoate
CID 71324433
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
CID 174472710

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl octadecanoate?
The IUPAC name of 1-hydroxypropan-2-yl octadecanoate (CID 19818079) is 1-hydroxypropan-2-yl octadecanoate.
What is the SMILES notation for 1-hydroxypropan-2-yl octadecanoate?
The canonical SMILES for 1-hydroxypropan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)CO.
What is the InChIKey of 1-hydroxypropan-2-yl octadecanoate?
The InChIKey is IBQWRULIBDEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20(2)19-22/h20,22H,3-19H2,1-2H3.
What are the key properties of 1-hydroxypropan-2-yl octadecanoate?
1-hydroxypropan-2-yl octadecanoate has a molecular weight of 342.56 g/mol, XLogP of 6.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl octadecanoate is sourced from PubChem (CID 19818079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).