10-O-(2-ethylbutyl) 1-O-undecyl decanedioate

C27H52O4 — CID 91728839

IUPAC10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C27H52O4/c1-4-7-8-9-10-11-14-17-20-23-30-26(28)21-18-15-12-13-16-19-22-27(29)31-24-25(5-2)6-3/h25H,4-24H2,1-3H3
InChIKeyPYXADAUJHRTBOL-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.16
Rot. Bonds23

About 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate

10-O-(2-ethylbutyl) 1-O-undecyl decanedioate (PubChem CID 91728839) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate.

Molecular Properties

Compound Name10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
PubChem CID91728839
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C27H52O4/c1-4-7-8-9-10-11-14-17-20-23-30-26(28)21-18-15-12-13-16-19-22-27(29)31-24-25(5-2)6-3/h25H,4-24H2,1-3H3
InChIKeyPYXADAUJHRTBOL-UHFFFAOYSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.16
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

7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
7-ethylhexadecyl hexanoate
CID 141147025
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate?
The IUPAC name of 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate (CID 91728839) is 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate.
What is the SMILES notation for 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate?
The canonical SMILES for 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate is CCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CC)CC.
What is the InChIKey of 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate?
The InChIKey is PYXADAUJHRTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-4-7-8-9-10-11-14-17-20-23-30-26(28)21-18-15-12-13-16-19-22-27(29)31-24-25(5-2)6-3/h25H,4-24H2,1-3H3.
What are the key properties of 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate?
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.16, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-ethylbutyl) 1-O-undecyl decanedioate is sourced from PubChem (CID 91728839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).