4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate

C22H34O5 — CID 91716171

IUPAC4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)Oc1cc(C)ccc1OC
InChIInChI=1S/C22H34O5/c1-5-6-7-8-9-10-11-18(3)26-21(23)14-15-22(24)27-20-16-17(2)12-13-19(20)25-4/h12-13,16,18H,5-11,14-15H2,1-4H3
InChIKeyICAUJRXVFNMPPM-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.37
Rot. Bonds13

About 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate

4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate (PubChem CID 91716171) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
PubChem CID91716171
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)Oc1cc(C)ccc1OC
InChIInChI=1S/C22H34O5/c1-5-6-7-8-9-10-11-18(3)26-21(23)14-15-22(24)27-20-16-17(2)12-13-19(20)25-4/h12-13,16,18H,5-11,14-15H2,1-4H3
InChIKeyICAUJRXVFNMPPM-UHFFFAOYSA-N
XLogP5.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.37
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-methoxy-5-methylphenyl) 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-methoxyphenyl) butanedioate
CID 91712383
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
CID 91722472
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
octan-2-yl 3-(4-methylanilino)propanoate
CID 63540921
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate (CID 91716171) is 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)Oc1cc(C)ccc1OC.
What is the InChIKey of 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate?
The InChIKey is ICAUJRXVFNMPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-5-6-7-8-9-10-11-18(3)26-21(23)14-15-22(24)27-20-16-17(2)12-13-19(20)25-4/h12-13,16,18H,5-11,14-15H2,1-4H3.
What are the key properties of 4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate?
4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate has a molecular weight of 378.51 g/mol, XLogP of 5.37, 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-methoxy-5-methylphenyl) butanedioate is sourced from PubChem (CID 91716171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).