[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate

C21H40O7 — CID 101287127

IUPAC[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate
SMILESCCCCCCC(O)C(=O)OCC(C)(CO)COC(=O)C(O)CCCCCC
InChIInChI=1S/C21H40O7/c1-4-6-8-10-12-17(23)19(25)27-15-21(3,14-22)16-28-20(26)18(24)13-11-9-7-5-2/h17-18,22-24H,4-16H2,1-3H3
InChIKeyKCGTVUYGYHKVRJ-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.73
Rot. Bonds17

About [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate

[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate (PubChem CID 101287127) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate
PubChem CID101287127
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate
SMILESCCCCCCC(O)C(=O)OCC(C)(CO)COC(=O)C(O)CCCCCC
InChIInChI=1S/C21H40O7/c1-4-6-8-10-12-17(23)19(25)27-15-21(3,14-22)16-28-20(26)18(24)13-11-9-7-5-2/h17-18,22-24H,4-16H2,1-3H3
InChIKeyKCGTVUYGYHKVRJ-UHFFFAOYSA-N
XLogP2.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-3-(3-hydroxyoctanoyloxy)-2-methylpropyl] 3-hydroxyoctanoate
CID 101287128
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
ethyl 2-hydroxyheptanoate
CID 12743783
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
methyl (2S)-2-hydroxyheptanoate
CID 71444954

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate?
The IUPAC name of [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate (CID 101287127) is [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate?
The canonical SMILES for [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate is CCCCCCC(O)C(=O)OCC(C)(CO)COC(=O)C(O)CCCCCC.
What is the InChIKey of [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate?
The InChIKey is KCGTVUYGYHKVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7/c1-4-6-8-10-12-17(23)19(25)27-15-21(3,14-22)16-28-20(26)18(24)13-11-9-7-5-2/h17-18,22-24H,4-16H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate?
[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate has a molecular weight of 404.54 g/mol, XLogP of 2.73, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate is sourced from PubChem (CID 101287127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).