1-hydroxypropan-2-yl henicosanoate

C24H48O3 — CID 102118706

IUPAC1-hydroxypropan-2-yl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CO
InChIInChI=1S/C24H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23(2)22-25/h23,25H,3-22H2,1-2H3
InChIKeyGSFYFPZOHFDYET-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.34
Rot. Bonds21

About 1-hydroxypropan-2-yl henicosanoate

1-hydroxypropan-2-yl henicosanoate (PubChem CID 102118706) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl henicosanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl henicosanoate
PubChem CID102118706
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Name1-hydroxypropan-2-yl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CO
InChIInChI=1S/C24H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23(2)22-25/h23,25H,3-22H2,1-2H3
InChIKeyGSFYFPZOHFDYET-UHFFFAOYSA-N
XLogP7.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.34
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 octadecanoate
CID 19818079
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 henicosanoate?
The IUPAC name of 1-hydroxypropan-2-yl henicosanoate (CID 102118706) is 1-hydroxypropan-2-yl henicosanoate.
What is the SMILES notation for 1-hydroxypropan-2-yl henicosanoate?
The canonical SMILES for 1-hydroxypropan-2-yl henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CO.
What is the InChIKey of 1-hydroxypropan-2-yl henicosanoate?
The InChIKey is GSFYFPZOHFDYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23(2)22-25/h23,25H,3-22H2,1-2H3.
What are the key properties of 1-hydroxypropan-2-yl henicosanoate?
1-hydroxypropan-2-yl henicosanoate has a molecular weight of 384.65 g/mol, XLogP of 7.34, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl henicosanoate is sourced from PubChem (CID 102118706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).