[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate

C33H60O9 — CID 175436595

IUPAC[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
SMILESCCCCCCCCCCCCCCC(CCCCC(CCOCC(COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C33H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-31(40-28(3)35)21-18-19-22-32(41-29(4)36)23-24-38-25-33(42-30(5)37)26-39-27(2)34/h31-33H,6-26H2,1-5H3
InChIKeyCKWHKCHCNQIBBT-UHFFFAOYSA-N
MW600.83 g/mol
LogP7.40
Rot. Bonds28

About [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate

[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate (PubChem CID 175436595) has the molecular formula C33H60O9 and a molecular weight of 600.83 g/mol. Its IUPAC name is [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
PubChem CID175436595
Molecular FormulaC33H60O9
Molecular Weight600.83 g/mol
Exact Mass600.42
IUPAC Name[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
SMILESCCCCCCCCCCCCCCC(CCCCC(CCOCC(COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C33H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-31(40-28(3)35)21-18-19-22-32(41-29(4)36)23-24-38-25-33(42-30(5)37)26-39-27(2)34/h31-33H,6-26H2,1-5H3
InChIKeyCKWHKCHCNQIBBT-UHFFFAOYSA-N
XLogP7.40
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate 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

(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
2,3-diacetyloxypropyl 2-methyltetradecanoate
CID 71388381
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate
CID 162881509
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(3S)-nonan-3-yl] acetate
CID 76967958
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate (CID 175436595) is [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate is CCCCCCCCCCCCCCC(CCCCC(CCOCC(COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate?
The InChIKey is CKWHKCHCNQIBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-31(40-28(3)35)21-18-19-22-32(41-29(4)36)23-24-38-25-33(42-30(5)37)26-39-27(2)34/h31-33H,6-26H2,1-5H3.
What are the key properties of [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate?
[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate has a molecular weight of 600.83 g/mol, XLogP of 7.40, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate is sourced from PubChem (CID 175436595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).