[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate

C41H80O6 — CID 169276866

IUPAC[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C41H80O6/c1-5-7-9-11-17-23-29-37(42)31-25-19-13-15-21-27-33-39(44)46-35-41(3,4)36-47-40(45)34-28-22-16-14-20-26-32-38(43)30-24-18-12-10-8-6-2/h37-38,42-43H,5-36H2,1-4H3
InChIKeyHHAAMFDEJUNPGS-UHFFFAOYSA-N
MW669.09 g/mol
LogP11.56
Rot. Bonds36

About [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate

[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate (PubChem CID 169276866) has the molecular formula C41H80O6 and a molecular weight of 669.09 g/mol. Its IUPAC name is [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate.

Molecular Properties

Compound Name[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate
PubChem CID169276866
Molecular FormulaC41H80O6
Molecular Weight669.09 g/mol
Exact Mass668.60
IUPAC Name[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C41H80O6/c1-5-7-9-11-17-23-29-37(42)31-25-19-13-15-21-27-33-39(44)46-35-41(3,4)36-47-40(45)34-28-22-16-14-20-26-32-38(43)30-24-18-12-10-8-6-2/h37-38,42-43H,5-36H2,1-4H3
InChIKeyHHAAMFDEJUNPGS-UHFFFAOYSA-N
XLogP11.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763

Frequently Asked Questions

What is the IUPAC name of [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate?
The IUPAC name of [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate (CID 169276866) is [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate.
What is the SMILES notation for [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate?
The canonical SMILES for [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate is CCCCCCCCC(O)CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC(O)CCCCCCCC.
What is the InChIKey of [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate?
The InChIKey is HHAAMFDEJUNPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O6/c1-5-7-9-11-17-23-29-37(42)31-25-19-13-15-21-27-33-39(44)46-35-41(3,4)36-47-40(45)34-28-22-16-14-20-26-32-38(43)30-24-18-12-10-8-6-2/h37-38,42-43H,5-36H2,1-4H3.
What are the key properties of [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate?
[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate has a molecular weight of 669.09 g/mol, XLogP of 11.56, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate is sourced from PubChem (CID 169276866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).