10-O-(2-ethylphenyl) 1-O-propyl decanedioate

C21H32O4 — CID 91711670

IUPAC10-O-(2-ethylphenyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1CC
InChIInChI=1S/C21H32O4/c1-3-17-24-20(22)15-9-7-5-6-8-10-16-21(23)25-19-14-12-11-13-18(19)4-2/h11-14H,3-10,15-17H2,1-2H3
InChIKeyCTSGJLWGNOPZED-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.23
Rot. Bonds13

About 10-O-(2-ethylphenyl) 1-O-propyl decanedioate

10-O-(2-ethylphenyl) 1-O-propyl decanedioate (PubChem CID 91711670) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 10-O-(2-ethylphenyl) 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-(2-ethylphenyl) 1-O-propyl decanedioate
PubChem CID91711670
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name10-O-(2-ethylphenyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1CC
InChIInChI=1S/C21H32O4/c1-3-17-24-20(22)15-9-7-5-6-8-10-16-21(23)25-19-14-12-11-13-18(19)4-2/h11-14H,3-10,15-17H2,1-2H3
InChIKeyCTSGJLWGNOPZED-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
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'}

Analyze 10-O-(2-ethylphenyl) 1-O-propyl decanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
(2-butylphenyl) heptanoate
CID 174752074
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-ethylphenyl) 1-O-propyl decanedioate?
The IUPAC name of 10-O-(2-ethylphenyl) 1-O-propyl decanedioate (CID 91711670) is 10-O-(2-ethylphenyl) 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-(2-ethylphenyl) 1-O-propyl decanedioate?
The canonical SMILES for 10-O-(2-ethylphenyl) 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1CC.
What is the InChIKey of 10-O-(2-ethylphenyl) 1-O-propyl decanedioate?
The InChIKey is CTSGJLWGNOPZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-17-24-20(22)15-9-7-5-6-8-10-16-21(23)25-19-14-12-11-13-18(19)4-2/h11-14H,3-10,15-17H2,1-2H3.
What are the key properties of 10-O-(2-ethylphenyl) 1-O-propyl decanedioate?
10-O-(2-ethylphenyl) 1-O-propyl decanedioate has a molecular weight of 348.48 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-ethylphenyl) 1-O-propyl decanedioate is sourced from PubChem (CID 91711670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).