[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate

C34H66O5 — CID 131802291

IUPAC[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C34H66O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-18-16-15-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1
InChIKeyODTNMWWVULEMMZ-YTTGMZPUSA-N
MW554.90 g/mol
LogP9.86
Rot. Bonds30

About [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate

[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate (PubChem CID 131802291) has the molecular formula C34H66O5 and a molecular weight of 554.90 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
PubChem CID131802291
Molecular FormulaC34H66O5
Molecular Weight554.90 g/mol
Exact Mass554.49
IUPAC Name[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C34H66O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-18-16-15-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1
InChIKeyODTNMWWVULEMMZ-YTTGMZPUSA-N
XLogP9.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 59.86
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-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
CID 131802721
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131802579
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
CID 131802167
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] hexadecanoate
CID 131802352
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131802273
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131802627
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate (CID 131802291) is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate?
The InChIKey is ODTNMWWVULEMMZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H66O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-18-16-15-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate?
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate has a molecular weight of 554.90 g/mol, XLogP of 9.86, 30 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-methyltridecanoyloxy)propan-2-yl] heptadecanoate is sourced from PubChem (CID 131802291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).