1,1-dihydroxypropan-2-yl octadecanoate

C21H42O4 — CID 130277700

IUPAC1,1-dihydroxypropan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)O
InChIInChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19,21,23-24H,3-18H2,1-2H3
InChIKeyXAECNNILXFVIRQ-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.49
Rot. Bonds18

About 1,1-dihydroxypropan-2-yl octadecanoate

1,1-dihydroxypropan-2-yl octadecanoate (PubChem CID 130277700) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 1,1-dihydroxypropan-2-yl octadecanoate.

Molecular Properties

Compound Name1,1-dihydroxypropan-2-yl octadecanoate
PubChem CID130277700
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name1,1-dihydroxypropan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)O
InChIInChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19,21,23-24H,3-18H2,1-2H3
InChIKeyXAECNNILXFVIRQ-UHFFFAOYSA-N
XLogP5.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
1-hydroxyethyl decanoate
CID 176884014
1-hydroxyethyl hexadecanoate
CID 87454687
[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate
CID 88668414
dihydroxymethyl nonanoate
CID 118275765
3-hydroxybutan-2-yl pentanoate
CID 19808005
propan-2-yl undecanoate
CID 3016538
3-octanoyloxyhexan-2-yl octanoate
CID 102116204
azane;dihydroxymethyl octadecanoate
CID 174373244
propan-2-yl dodecanoate;titanium(2+)
CID 18314327

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropan-2-yl octadecanoate?
The IUPAC name of 1,1-dihydroxypropan-2-yl octadecanoate (CID 130277700) is 1,1-dihydroxypropan-2-yl octadecanoate.
What is the SMILES notation for 1,1-dihydroxypropan-2-yl octadecanoate?
The canonical SMILES for 1,1-dihydroxypropan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)O.
What is the InChIKey of 1,1-dihydroxypropan-2-yl octadecanoate?
The InChIKey is XAECNNILXFVIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19,21,23-24H,3-18H2,1-2H3.
What are the key properties of 1,1-dihydroxypropan-2-yl octadecanoate?
1,1-dihydroxypropan-2-yl octadecanoate has a molecular weight of 358.56 g/mol, XLogP of 5.49, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropan-2-yl octadecanoate is sourced from PubChem (CID 130277700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).