(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate

C37H72O5 — CID 19753453

IUPAC(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-35(38)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3
InChIKeyWDSOLIGXMKFAGU-UHFFFAOYSA-N
MW596.98 g/mol
LogP11.18
Rot. Bonds34

About (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate

(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate (PubChem CID 19753453) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate.

Molecular Properties

Compound Name(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
PubChem CID19753453
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-35(38)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3
InChIKeyWDSOLIGXMKFAGU-UHFFFAOYSA-N
XLogP11.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[3-(2-aminoacetyl)oxy-2-hydroxypropyl] tetradecanoate
CID 91467511
2-hydroxybutyl dodecanoate
CID 22965532
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566

Frequently Asked Questions

What is the IUPAC name of (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate?
The IUPAC name of (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate (CID 19753453) is (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate.
What is the SMILES notation for (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate?
The canonical SMILES for (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate?
The InChIKey is WDSOLIGXMKFAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-35(38)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3.
What are the key properties of (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate?
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate has a molecular weight of 596.98 g/mol, XLogP of 11.18, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate is sourced from PubChem (CID 19753453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).