4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate

C21H32O5 — CID 91712383

IUPAC4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)Oc1ccccc1OC
InChIInChI=1S/C21H32O5/c1-4-5-6-7-8-9-12-17(2)25-20(22)15-16-21(23)26-19-14-11-10-13-18(19)24-3/h10-11,13-14,17H,4-9,12,15-16H2,1-3H3
InChIKeyDALWFNBSSNPIGE-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.06
Rot. Bonds13

About 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate

4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate (PubChem CID 91712383) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
PubChem CID91712383
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)Oc1ccccc1OC
InChIInChI=1S/C21H32O5/c1-4-5-6-7-8-9-12-17(2)25-20(22)15-16-21(23)26-19-14-11-10-13-18(19)24-3/h10-11,13-14,17H,4-9,12,15-16H2,1-3H3
InChIKeyDALWFNBSSNPIGE-UHFFFAOYSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate 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

4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
CID 91716171
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl undecanoate
CID 87368690

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate (CID 91712383) is 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)Oc1ccccc1OC.
What is the InChIKey of 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate?
The InChIKey is DALWFNBSSNPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-5-6-7-8-9-12-17(2)25-20(22)15-16-21(23)26-19-14-11-10-13-18(19)24-3/h10-11,13-14,17H,4-9,12,15-16H2,1-3H3.
What are the key properties of 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate?
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate has a molecular weight of 364.48 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate is sourced from PubChem (CID 91712383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).