10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate

C24H46O4 — CID 91729116

IUPAC10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate
SMILESCCC(CC)CCC(CC)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C24H46O4/c1-6-21(7-2)17-18-22(8-3)28-24(26)16-14-12-10-9-11-13-15-23(25)27-19-20(4)5/h20-22H,6-19H2,1-5H3
InChIKeyCAAVLDDSPKWRNQ-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.84
Rot. Bonds18

About 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate

10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate (PubChem CID 91729116) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate
PubChem CID91729116
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate
SMILESCCC(CC)CCC(CC)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C24H46O4/c1-6-21(7-2)17-18-22(8-3)28-24(26)16-14-12-10-9-11-13-15-23(25)27-19-20(4)5/h20-22H,6-19H2,1-5H3
InChIKeyCAAVLDDSPKWRNQ-UHFFFAOYSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
CID 91713849
[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811610
6-ethyloctan-3-yl 5-chloropentanoate
CID 544314
[(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
2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
CID 131805122
[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131810370
[(2S)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 22-methyltricosanoate
CID 131777731
[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131803373

Frequently Asked Questions

What is the IUPAC name of 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate?
The IUPAC name of 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate (CID 91729116) is 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate is CCC(CC)CCC(CC)OC(=O)CCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate?
The InChIKey is CAAVLDDSPKWRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-6-21(7-2)17-18-22(8-3)28-24(26)16-14-12-10-9-11-13-15-23(25)27-19-20(4)5/h20-22H,6-19H2,1-5H3.
What are the key properties of 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate?
10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.84, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91729116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).