1-O-dodecyl 10-O-(2-propylpentyl) decanedioate

C30H58O4 — CID 91728885

IUPAC1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CCC)CCC
InChIInChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-15-18-21-26-33-29(31)24-19-16-13-14-17-20-25-30(32)34-27-28(22-5-2)23-6-3/h28H,4-27H2,1-3H3
InChIKeyZIXCYXJHDQZORH-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.33
Rot. Bonds26

About 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate

1-O-dodecyl 10-O-(2-propylpentyl) decanedioate (PubChem CID 91728885) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate.

Molecular Properties

Compound Name1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
PubChem CID91728885
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CCC)CCC
InChIInChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-15-18-21-26-33-29(31)24-19-16-13-14-17-20-25-30(32)34-27-28(22-5-2)23-6-3/h28H,4-27H2,1-3H3
InChIKeyZIXCYXJHDQZORH-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.33
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

1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate
CID 91707772
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
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
2-octyldodecyl docosanoate
CID 22623513
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate?
The IUPAC name of 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate (CID 91728885) is 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate.
What is the SMILES notation for 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate?
The canonical SMILES for 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate is CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CCC)CCC.
What is the InChIKey of 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate?
The InChIKey is ZIXCYXJHDQZORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-15-18-21-26-33-29(31)24-19-16-13-14-17-20-25-30(32)34-27-28(22-5-2)23-6-3/h28H,4-27H2,1-3H3.
What are the key properties of 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate?
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.33, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 10-O-(2-propylpentyl) decanedioate is sourced from PubChem (CID 91728885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).