[1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate

C32H60O7 — CID 58052121

IUPAC[1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC)OC(=O)OCC(C)C
InChIInChI=1S/C32H60O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(34)38-31(27-36-29(33)6-2)39-32(35)37-26-28(3)4/h28,31H,5-27H2,1-4H3
InChIKeyINCPBTJEJJXJNX-UHFFFAOYSA-N
MW556.83 g/mol
LogP9.44
Rot. Bonds27

About [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate

[1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate (PubChem CID 58052121) has the molecular formula C32H60O7 and a molecular weight of 556.83 g/mol. Its IUPAC name is [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate.

Molecular Properties

Compound Name[1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate
PubChem CID58052121
Molecular FormulaC32H60O7
Molecular Weight556.83 g/mol
Exact Mass556.43
IUPAC Name[1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC)OC(=O)OCC(C)C
InChIInChI=1S/C32H60O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(34)38-31(27-36-29(33)6-2)39-32(35)37-26-28(3)4/h28,31H,5-27H2,1-4H3
InChIKeyINCPBTJEJJXJNX-UHFFFAOYSA-N
XLogP9.44
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
1,3-di(propanoyloxy)propan-2-yl decanoate
CID 87100213
1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-methylpropyl 2-octadecanoyloxyoctadecanoate
CID 139602810
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
decan-2-yl 2-methylpropyl carbonate
CID 91692891
(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate
CID 138233265

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate?
The IUPAC name of [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate (CID 58052121) is [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate.
What is the SMILES notation for [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate?
The canonical SMILES for [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC)OC(=O)OCC(C)C.
What is the InChIKey of [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate?
The InChIKey is INCPBTJEJJXJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(34)38-31(27-36-29(33)6-2)39-32(35)37-26-28(3)4/h28,31H,5-27H2,1-4H3.
What are the key properties of [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate?
[1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate has a molecular weight of 556.83 g/mol, XLogP of 9.44, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate is sourced from PubChem (CID 58052121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).