1,2,3-trihydroxypropan-2-yl hexadecanoate

C19H38O5 — CID 87428580

IUPAC1,2,3-trihydroxypropan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(O)(CO)CO
InChIInChI=1S/C19H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)24-19(23,16-20)17-21/h20-21,23H,2-17H2,1H3
InChIKeySTEUHYJZGLGZEO-UHFFFAOYSA-N
MW346.51 g/mol
LogP3.68
Rot. Bonds17

About 1,2,3-trihydroxypropan-2-yl hexadecanoate

1,2,3-trihydroxypropan-2-yl hexadecanoate (PubChem CID 87428580) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1,2,3-trihydroxypropan-2-yl hexadecanoate.

Molecular Properties

Compound Name1,2,3-trihydroxypropan-2-yl hexadecanoate
PubChem CID87428580
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Name1,2,3-trihydroxypropan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(O)(CO)CO
InChIInChI=1S/C19H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)24-19(23,16-20)17-21/h20-21,23H,2-17H2,1H3
InChIKeySTEUHYJZGLGZEO-UHFFFAOYSA-N
XLogP3.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
tert-butyl octacosanoate
CID 174872722
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
tert-butyl decanoate;hydrochloride
CID 172828660
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate
CID 87187360
1,1-diaminoethyl octadecanoate
CID 18692830
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
2-fluoropropan-2-yl hexadecanoate
CID 175252629

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypropan-2-yl hexadecanoate?
The IUPAC name of 1,2,3-trihydroxypropan-2-yl hexadecanoate (CID 87428580) is 1,2,3-trihydroxypropan-2-yl hexadecanoate.
What is the SMILES notation for 1,2,3-trihydroxypropan-2-yl hexadecanoate?
The canonical SMILES for 1,2,3-trihydroxypropan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(O)(CO)CO.
What is the InChIKey of 1,2,3-trihydroxypropan-2-yl hexadecanoate?
The InChIKey is STEUHYJZGLGZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)24-19(23,16-20)17-21/h20-21,23H,2-17H2,1H3.
What are the key properties of 1,2,3-trihydroxypropan-2-yl hexadecanoate?
1,2,3-trihydroxypropan-2-yl hexadecanoate has a molecular weight of 346.51 g/mol, XLogP of 3.68, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxypropan-2-yl hexadecanoate is sourced from PubChem (CID 87428580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).