[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate

C33H64O5 — CID 86289326

IUPAC[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C33H64O5/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-36-29-32(38-31(3)34)30-37-33(35)27-25-23-21-19-13-11-9-7-5-2/h32H,4-30H2,1-3H3/t32-/m1/s1
InChIKeyAFPSUMOSKZMZGD-JGCGQSQUSA-N
MW540.87 g/mol
LogP9.88
Rot. Bonds30

About [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate

[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate (PubChem CID 86289326) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
PubChem CID86289326
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C33H64O5/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-36-29-32(38-31(3)34)30-37-33(35)27-25-23-21-19-13-11-9-7-5-2/h32H,4-30H2,1-3H3/t32-/m1/s1
InChIKeyAFPSUMOSKZMZGD-JGCGQSQUSA-N
XLogP9.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
CID 14017032
2,3-didecoxypropyl decanoate
CID 87344729
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(2-acetyloxy-3-sulfanylpropyl) octadecanoate
CID 10982623
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131760534
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762358
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
CID 131759454
[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
CID 164509297

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate?
The IUPAC name of [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate (CID 86289326) is [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate?
The canonical SMILES for [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate is CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate?
The InChIKey is AFPSUMOSKZMZGD-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H64O5/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-36-29-32(38-31(3)34)30-37-33(35)27-25-23-21-19-13-11-9-7-5-2/h32H,4-30H2,1-3H3/t32-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate?
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate has a molecular weight of 540.87 g/mol, XLogP of 9.88, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate is sourced from PubChem (CID 86289326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).