[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate

C33H60O8 — CID 21019340

IUPAC[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C33H60O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)32(37)41-27-33(24-38-29(3)34,25-39-30(4)35)26-40-31(5)36/h28H,6-27H2,1-5H3
InChIKeyACVHFNBAWAXRNK-UHFFFAOYSA-N
MW584.84 g/mol
LogP7.88
Rot. Bonds27

About [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate

[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate (PubChem CID 21019340) has the molecular formula C33H60O8 and a molecular weight of 584.84 g/mol. Its IUPAC name is [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate.

Molecular Properties

Compound Name[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
PubChem CID21019340
Molecular FormulaC33H60O8
Molecular Weight584.84 g/mol
Exact Mass584.43
IUPAC Name[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C33H60O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)32(37)41-27-33(24-38-29(3)34,25-39-30(4)35)26-40-31(5)36/h28H,6-27H2,1-5H3
InChIKeyACVHFNBAWAXRNK-UHFFFAOYSA-N
XLogP7.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
acetic acid;ethyl 2-methyldecanoate
CID 175237590
[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
CID 11169447
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
butyl 2-methyloctanoate
CID 54180722
2,3-diacetyloxypropyl 2-methyltetradecanoate
CID 71388381
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate
CID 22908306
[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
CID 23531591

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate?
The IUPAC name of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate (CID 21019340) is [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate.
What is the SMILES notation for [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate?
The canonical SMILES for [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate is CCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O.
What is the InChIKey of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate?
The InChIKey is ACVHFNBAWAXRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)32(37)41-27-33(24-38-29(3)34,25-39-30(4)35)26-40-31(5)36/h28H,6-27H2,1-5H3.
What are the key properties of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate?
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate has a molecular weight of 584.84 g/mol, XLogP of 7.88, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate is sourced from PubChem (CID 21019340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).