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

C26H50O5 — CID 131799750

IUPAC[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C26H50O5/c1-4-5-6-12-16-19-25(28)30-21-24(27)22-31-26(29)20-17-14-11-9-7-8-10-13-15-18-23(2)3/h23-24,27H,4-22H2,1-3H3/t24-/m1/s1
InChIKeyPAQPZJZATKSCQC-XMMPIXPASA-N
MW442.68 g/mol
LogP6.74
Rot. Bonds22

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

[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate (PubChem CID 131799750) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
PubChem CID131799750
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C26H50O5/c1-4-5-6-12-16-19-25(28)30-21-24(27)22-31-26(29)20-17-14-11-9-7-8-10-13-15-18-23(2)3/h23-24,27H,4-22H2,1-3H3/t24-/m1/s1
InChIKeyPAQPZJZATKSCQC-XMMPIXPASA-N
XLogP6.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.74
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-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(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
[(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-octanoyloxypropyl] 13-methyltetradecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate (CID 131799750) is [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate is CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate?
The InChIKey is PAQPZJZATKSCQC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H50O5/c1-4-5-6-12-16-19-25(28)30-21-24(27)22-31-26(29)20-17-14-11-9-7-8-10-13-15-18-23(2)3/h23-24,27H,4-22H2,1-3H3/t24-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate?
[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate has a molecular weight of 442.68 g/mol, XLogP of 6.74, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 131799750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).