1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate

C22H40O6 — CID 167663886

IUPAC1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate
SMILESCC(C)CCCCCCCC(=O)OC(COC(=O)C(C)C)COC(=O)C(C)C
InChIInChI=1S/C22H40O6/c1-16(2)12-10-8-7-9-11-13-20(23)28-19(14-26-21(24)17(3)4)15-27-22(25)18(5)6/h16-19H,7-15H2,1-6H3
InChIKeyYLKGZWJEPSJVSS-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.68
Rot. Bonds15

About 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate

1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate (PubChem CID 167663886) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate.

Molecular Properties

Compound Name1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate
PubChem CID167663886
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate
SMILESCC(C)CCCCCCCC(=O)OC(COC(=O)C(C)C)COC(=O)C(C)C
InChIInChI=1S/C22H40O6/c1-16(2)12-10-8-7-9-11-13-20(23)28-19(14-26-21(24)17(3)4)15-27-22(25)18(5)6/h16-19H,7-15H2,1-6H3
InChIKeyYLKGZWJEPSJVSS-UHFFFAOYSA-N
XLogP4.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.68
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)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
CID 131807965
[(2S)-2-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775617
[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816171
[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131811329
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 20-methylhenicosanoate
CID 131811846
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
CID 131812046
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131812252
[(2R)-2-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131808388
[(2S)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776036
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815649
[(2R)-1-(15-methylhexadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815685
[(2S)-3-(15-methylhexadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771274

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate?
The IUPAC name of 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate (CID 167663886) is 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate.
What is the SMILES notation for 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate?
The canonical SMILES for 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate is CC(C)CCCCCCCC(=O)OC(COC(=O)C(C)C)COC(=O)C(C)C.
What is the InChIKey of 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate?
The InChIKey is YLKGZWJEPSJVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-16(2)12-10-8-7-9-11-13-20(23)28-19(14-26-21(24)17(3)4)15-27-22(25)18(5)6/h16-19H,7-15H2,1-6H3.
What are the key properties of 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate?
1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate has a molecular weight of 400.56 g/mol, XLogP of 4.68, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate is sourced from PubChem (CID 167663886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).