[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate

C37H70O6 — CID 11342502

IUPAC[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(CCCC)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C37H70O6/c1-5-9-13-16-19-22-25-28-34(38)41-32-37(31-12-8-4,43-36(40)30-27-24-21-18-15-11-7-3)33-42-35(39)29-26-23-20-17-14-10-6-2/h5-33H2,1-4H3
InChIKeyLEYNXTSTSOHPGR-UHFFFAOYSA-N
MW610.96 g/mol
LogP10.97
Rot. Bonds32

About [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate

[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate (PubChem CID 11342502) has the molecular formula C37H70O6 and a molecular weight of 610.96 g/mol. Its IUPAC name is [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate.

Molecular Properties

Compound Name[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
PubChem CID11342502
Molecular FormulaC37H70O6
Molecular Weight610.96 g/mol
Exact Mass610.52
IUPAC Name[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(CCCC)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C37H70O6/c1-5-9-13-16-19-22-25-28-34(38)41-32-37(31-12-8-4,43-36(40)30-27-24-21-18-15-11-7-3)33-42-35(39)29-26-23-20-17-14-10-6-2/h5-33H2,1-4H3
InChIKeyLEYNXTSTSOHPGR-UHFFFAOYSA-N
XLogP10.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate
CID 11193911
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
3-ethyloctan-3-yl hexadecanoate
CID 141194185
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745

Frequently Asked Questions

What is the IUPAC name of [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate?
The IUPAC name of [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate (CID 11342502) is [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate.
What is the SMILES notation for [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate?
The canonical SMILES for [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate is CCCCCCCCCC(=O)OCC(CCCC)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate?
The InChIKey is LEYNXTSTSOHPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O6/c1-5-9-13-16-19-22-25-28-34(38)41-32-37(31-12-8-4,43-36(40)30-27-24-21-18-15-11-7-3)33-42-35(39)29-26-23-20-17-14-10-6-2/h5-33H2,1-4H3.
What are the key properties of [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate?
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate has a molecular weight of 610.96 g/mol, XLogP of 10.97, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate is sourced from PubChem (CID 11342502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).