[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate

C33H64O5 — CID 131802167

IUPAC[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O5/c1-4-5-6-7-8-13-17-20-23-26-32(35)37-29-31(28-34)38-33(36)27-24-21-18-15-12-10-9-11-14-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1
InChIKeyKBJZQFLRBABLME-HKBQPEDESA-N
MW540.87 g/mol
LogP9.47
Rot. Bonds29

About [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate

[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate (PubChem CID 131802167) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
PubChem CID131802167
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O5/c1-4-5-6-7-8-13-17-20-23-26-32(35)37-29-31(28-34)38-33(36)27-24-21-18-15-12-10-9-11-14-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1
InChIKeyKBJZQFLRBABLME-HKBQPEDESA-N
XLogP9.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 59.47
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)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
CID 131802291
[(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-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
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate?
The IUPAC name of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate (CID 131802167) is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate.
What is the SMILES notation for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate?
The canonical SMILES for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate is CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate?
The InChIKey is KBJZQFLRBABLME-HKBQPEDESA-N. The full InChI is InChI=1S/C33H64O5/c1-4-5-6-7-8-13-17-20-23-26-32(35)37-29-31(28-34)38-33(36)27-24-21-18-15-12-10-9-11-14-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1.
What are the key properties of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate?
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate has a molecular weight of 540.87 g/mol, XLogP of 9.47, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate is sourced from PubChem (CID 131802167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).