4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate

C20H38O4 — CID 91698746

IUPAC4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OCCC(C)CC
InChIInChI=1S/C20H38O4/c1-5-7-8-9-10-11-12-18(4)24-20(22)14-13-19(21)23-16-15-17(3)6-2/h17-18H,5-16H2,1-4H3
InChIKeyWDCGTULNYKYINY-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds15

About 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate

4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate (PubChem CID 91698746) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate
PubChem CID91698746
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OCCC(C)CC
InChIInChI=1S/C20H38O4/c1-5-7-8-9-10-11-12-18(4)24-20(22)14-13-19(21)23-16-15-17(3)6-2/h17-18H,5-16H2,1-4H3
InChIKeyWDCGTULNYKYINY-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
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

4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
3-methylpentyl dodecanoate
CID 102295141
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-nonanoyloxyhexyl nonanoate
CID 87588182
4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
CID 91710549
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
5-hexanoyloxyhexyl hexanoate
CID 102240365

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate (CID 91698746) is 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)OCCC(C)CC.
What is the InChIKey of 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate?
The InChIKey is WDCGTULNYKYINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-5-7-8-9-10-11-12-18(4)24-20(22)14-13-19(21)23-16-15-17(3)6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate?
4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate is sourced from PubChem (CID 91698746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).