[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate

C31H60O5 — CID 131799774

IUPAC[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C31H60O5/c1-4-5-6-7-8-9-12-15-18-21-24-30(33)35-26-29(32)27-36-31(34)25-22-19-16-13-10-11-14-17-20-23-28(2)3/h28-29,32H,4-27H2,1-3H3/t29-/m1/s1
InChIKeyMXZUYHDFJVHVQU-GDLZYMKVSA-N
MW512.82 g/mol
LogP8.69
Rot. Bonds27

About [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate

[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate (PubChem CID 131799774) has the molecular formula C31H60O5 and a molecular weight of 512.82 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
PubChem CID131799774
Molecular FormulaC31H60O5
Molecular Weight512.82 g/mol
Exact Mass512.44
IUPAC Name[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C31H60O5/c1-4-5-6-7-8-9-12-15-18-21-24-30(33)35-26-29(32)27-36-31(34)25-22-19-16-13-10-11-14-17-20-23-28(2)3/h28-29,32H,4-27H2,1-3H3/t29-/m1/s1
InChIKeyMXZUYHDFJVHVQU-GDLZYMKVSA-N
XLogP8.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.69
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-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 16-methylheptadecanoate
CID 131800206
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
CID 131800259
[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
CID 131799750
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800368
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] icosanoate
CID 131800386
[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate
CID 131799633
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate
CID 131800481
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
CID 131799716
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
CID 131799354
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate (CID 131799774) is [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate is CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate?
The InChIKey is MXZUYHDFJVHVQU-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H60O5/c1-4-5-6-7-8-9-12-15-18-21-24-30(33)35-26-29(32)27-36-31(34)25-22-19-16-13-10-11-14-17-20-23-28(2)3/h28-29,32H,4-27H2,1-3H3/t29-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate?
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate has a molecular weight of 512.82 g/mol, XLogP of 8.69, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 131799774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).