1-O-decyl 4-O-(2-methylphenyl) butanedioate

C21H32O4 — CID 91702052

IUPAC1-O-decyl 4-O-(2-methylphenyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)Oc1ccccc1C
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-12-17-24-20(22)15-16-21(23)25-19-14-11-10-13-18(19)2/h10-11,13-14H,3-9,12,15-17H2,1-2H3
InChIKeyPZRGBFWKQHSGSX-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.36
Rot. Bonds13

About 1-O-decyl 4-O-(2-methylphenyl) butanedioate

1-O-decyl 4-O-(2-methylphenyl) butanedioate (PubChem CID 91702052) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-O-decyl 4-O-(2-methylphenyl) butanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-(2-methylphenyl) butanedioate
PubChem CID91702052
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-O-decyl 4-O-(2-methylphenyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)Oc1ccccc1C
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-12-17-24-20(22)15-16-21(23)25-19-14-11-10-13-18(19)2/h10-11,13-14H,3-9,12,15-17H2,1-2H3
InChIKeyPZRGBFWKQHSGSX-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
2-O-(2-methylphenyl) 1-O-octadecyl oxalate
CID 6422103
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(2-methylphenyl) butanedioate?
The IUPAC name of 1-O-decyl 4-O-(2-methylphenyl) butanedioate (CID 91702052) is 1-O-decyl 4-O-(2-methylphenyl) butanedioate.
What is the SMILES notation for 1-O-decyl 4-O-(2-methylphenyl) butanedioate?
The canonical SMILES for 1-O-decyl 4-O-(2-methylphenyl) butanedioate is CCCCCCCCCCOC(=O)CCC(=O)Oc1ccccc1C.
What is the InChIKey of 1-O-decyl 4-O-(2-methylphenyl) butanedioate?
The InChIKey is PZRGBFWKQHSGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-12-17-24-20(22)15-16-21(23)25-19-14-11-10-13-18(19)2/h10-11,13-14H,3-9,12,15-17H2,1-2H3.
What are the key properties of 1-O-decyl 4-O-(2-methylphenyl) butanedioate?
1-O-decyl 4-O-(2-methylphenyl) butanedioate has a molecular weight of 348.48 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(2-methylphenyl) butanedioate is sourced from PubChem (CID 91702052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).