[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate

C42H80O6 — CID 131807476

IUPAC[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C42H80O6/c1-7-38(6)30-24-18-13-15-20-26-32-41(44)47-35-39(48-42(45)33-27-21-14-12-17-23-29-37(4)5)34-46-40(43)31-25-19-11-9-8-10-16-22-28-36(2)3/h36-39H,7-35H2,1-6H3/t38?,39-/m0/s1
InChIKeyLMMRFFBXXKADBR-RVFUZGKFSA-N
MW681.10 g/mol
LogP12.49
Rot. Bonds35

About [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate

[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate (PubChem CID 131807476) has the molecular formula C42H80O6 and a molecular weight of 681.10 g/mol. Its IUPAC name is [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate.

Molecular Properties

Compound Name[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
PubChem CID131807476
Molecular FormulaC42H80O6
Molecular Weight681.10 g/mol
Exact Mass680.60
IUPAC Name[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C42H80O6/c1-7-38(6)30-24-18-13-15-20-26-32-41(44)47-35-39(48-42(45)33-27-21-14-12-17-23-29-37(4)5)34-46-40(43)31-25-19-11-9-8-10-16-22-28-36(2)3/h36-39H,7-35H2,1-6H3/t38?,39-/m0/s1
InChIKeyLMMRFFBXXKADBR-RVFUZGKFSA-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

[(2S)-3-(14-methylhexadecanoyloxy)-2-(15-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816813
[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate
CID 131805739
[(2R)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131807265
[(2S)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylicosanoate
CID 131817234
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131813838
[(2R)-1-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807078
[(2R)-3-(14-methylhexadecanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
CID 131815297
[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131806584
[(2R)-3-(20-methylhenicosanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 22-methyltricosanoate
CID 131775852
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811547
[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813977
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 22-methyltetracosanoate
CID 131811854

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?
The IUPAC name of [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate (CID 131807476) is [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate.
What is the SMILES notation for [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?
The canonical SMILES for [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?
The InChIKey is LMMRFFBXXKADBR-RVFUZGKFSA-N. The full InChI is InChI=1S/C42H80O6/c1-7-38(6)30-24-18-13-15-20-26-32-41(44)47-35-39(48-42(45)33-27-21-14-12-17-23-29-37(4)5)34-46-40(43)31-25-19-11-9-8-10-16-22-28-36(2)3/h36-39H,7-35H2,1-6H3/t38?,39-/m0/s1.
What are the key properties of [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?
[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate 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 [(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate is sourced from PubChem (CID 131807476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).