[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate

C37H70O6 — CID 11169447

IUPAC[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
SMILESCCCCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCCCC)OC(=O)C(C)CCCCCCCC
InChIInChI=1S/C37H70O6/c1-8-11-14-17-20-23-26-31(4)34(38)41-29-37(7,43-36(40)33(6)28-25-22-19-16-13-10-3)30-42-35(39)32(5)27-24-21-18-15-12-9-2/h31-33H,8-30H2,1-7H3
InChIKeyODWMKJCGKKBIHD-UHFFFAOYSA-N
MW610.96 g/mol
LogP10.53
Rot. Bonds29

About [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate

[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate (PubChem CID 11169447) has the molecular formula C37H70O6 and a molecular weight of 610.96 g/mol. Its IUPAC name is [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate.

Molecular Properties

Compound Name[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
PubChem CID11169447
Molecular FormulaC37H70O6
Molecular Weight610.96 g/mol
Exact Mass610.52
IUPAC Name[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
SMILESCCCCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCCCC)OC(=O)C(C)CCCCCCCC
InChIInChI=1S/C37H70O6/c1-8-11-14-17-20-23-26-31(4)34(38)41-29-37(7,43-36(40)33(6)28-25-22-19-16-13-10-3)30-42-35(39)32(5)27-24-21-18-15-12-9-2/h31-33H,8-30H2,1-7H3
InChIKeyODWMKJCGKKBIHD-UHFFFAOYSA-N
XLogP10.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 510.53
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-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
CID 11388980
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
CID 21019340
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
hexyl 2-methyldodecanoate
CID 174392697
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
acetic acid;ethyl 2-methyldecanoate
CID 175237590
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate?
The IUPAC name of [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate (CID 11169447) is [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate.
What is the SMILES notation for [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate?
The canonical SMILES for [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate is CCCCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCCCC)OC(=O)C(C)CCCCCCCC.
What is the InChIKey of [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate?
The InChIKey is ODWMKJCGKKBIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O6/c1-8-11-14-17-20-23-26-31(4)34(38)41-29-37(7,43-36(40)33(6)28-25-22-19-16-13-10-3)30-42-35(39)32(5)27-24-21-18-15-12-9-2/h31-33H,8-30H2,1-7H3.
What are the key properties of [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate?
[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate has a molecular weight of 610.96 g/mol, XLogP of 10.53, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate is sourced from PubChem (CID 11169447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).