[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate

C34H66O5 — CID 131802353

IUPAC[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H66O5/c1-5-31(4)25-21-17-13-10-11-14-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-15-9-7-6-8-12-16-20-24-30(2)3/h30-32,35H,5-29H2,1-4H3/t31?,32-/m0/s1
InChIKeyKNMKCOQJZIUPBJ-JYUUXGOASA-N
MW554.90 g/mol
LogP9.72
Rot. Bonds29

About [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate

[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate (PubChem CID 131802353) has the molecular formula C34H66O5 and a molecular weight of 554.90 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
PubChem CID131802353
Molecular FormulaC34H66O5
Molecular Weight554.90 g/mol
Exact Mass554.49
IUPAC Name[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H66O5/c1-5-31(4)25-21-17-13-10-11-14-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-15-9-7-6-8-12-16-20-24-30(2)3/h30-32,35H,5-29H2,1-4H3/t31?,32-/m0/s1
InChIKeyKNMKCOQJZIUPBJ-JYUUXGOASA-N
XLogP9.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 59.72
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)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
CID 131802733
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802888
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802880
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802240
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131802227
[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131802614
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131810270
[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131777251
[(2S)-1-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylhexadecanoate
CID 131814607
[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131809010

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate (CID 131802353) is [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate is CCC(C)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?
The InChIKey is KNMKCOQJZIUPBJ-JYUUXGOASA-N. The full InChI is InChI=1S/C34H66O5/c1-5-31(4)25-21-17-13-10-11-14-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-15-9-7-6-8-12-16-20-24-30(2)3/h30-32,35H,5-29H2,1-4H3/t31?,32-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate has a molecular weight of 554.90 g/mol, XLogP of 9.72, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 131802353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).