[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate

C43H84O5 — CID 131799914

IUPAC[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C43H84O5/c1-5-39(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-19-22-26-30-34-40(4)6-2/h39-41,44H,5-38H2,1-4H3/t39?,40?,41-/m1/s1
InChIKeyXBXALAZEAUGHOO-MRMIVIFUSA-N
MW681.14 g/mol
LogP13.23
Rot. Bonds38

About [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131799914) has the molecular formula C43H84O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
PubChem CID131799914
Molecular FormulaC43H84O5
Molecular Weight681.14 g/mol
Exact Mass680.63
IUPAC Name[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C43H84O5/c1-5-39(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-19-22-26-30-34-40(4)6-2/h39-41,44H,5-38H2,1-4H3/t39?,40?,41-/m1/s1
InChIKeyXBXALAZEAUGHOO-MRMIVIFUSA-N
XLogP13.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.23
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

[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
CID 131800330
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
CID 131799494

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate (CID 131799914) is [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate?
The InChIKey is XBXALAZEAUGHOO-MRMIVIFUSA-N. The full InChI is InChI=1S/C43H84O5/c1-5-39(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-19-22-26-30-34-40(4)6-2/h39-41,44H,5-38H2,1-4H3/t39?,40?,41-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate?
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate has a molecular weight of 681.14 g/mol, XLogP of 13.23, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131799914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).