2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate

C42H80O6 — CID 131805122

IUPAC2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C42H80O6/c1-7-36(4)28-22-16-10-13-19-25-31-40(43)46-34-39(48-42(45)33-27-21-15-12-18-24-30-38(6)9-3)35-47-41(44)32-26-20-14-11-17-23-29-37(5)8-2/h36-39H,7-35H2,1-6H3
InChIKeyGFWMWWKYTDSRFA-UHFFFAOYSA-N
MW681.10 g/mol
LogP12.49
Rot. Bonds35

About 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate

2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate (PubChem CID 131805122) has the molecular formula C42H80O6 and a molecular weight of 681.10 g/mol. Its IUPAC name is 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate.

Molecular Properties

Compound Name2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
PubChem CID131805122
Molecular FormulaC42H80O6
Molecular Weight681.10 g/mol
Exact Mass680.60
IUPAC Name2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C42H80O6/c1-7-36(4)28-22-16-10-13-19-25-31-40(43)46-34-39(48-42(45)33-27-21-15-12-18-24-30-38(6)9-3)35-47-41(44)32-26-20-14-11-17-23-29-37(5)8-2/h36-39H,7-35H2,1-6H3
InChIKeyGFWMWWKYTDSRFA-UHFFFAOYSA-N
XLogP12.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 512.49
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

[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811610
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131774931
[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776841
[(2S)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777169
[(2S)-3-(14-methylhexadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776808
[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131810370
[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate
CID 131812677
[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131807293
[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate
CID 131811244
[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131773574
[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131805636

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate?
The IUPAC name of 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate (CID 131805122) is 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate.
What is the SMILES notation for 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate?
The canonical SMILES for 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate is CCC(C)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate?
The InChIKey is GFWMWWKYTDSRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80O6/c1-7-36(4)28-22-16-10-13-19-25-31-40(43)46-34-39(48-42(45)33-27-21-15-12-18-24-30-38(6)9-3)35-47-41(44)32-26-20-14-11-17-23-29-37(5)8-2/h36-39H,7-35H2,1-6H3.
What are the key properties of 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate?
2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate has a molecular weight of 681.10 g/mol, XLogP of 12.49, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate is sourced from PubChem (CID 131805122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).