4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate

C20H30O5 — CID 91712260

IUPAC4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C20H30O5/c1-3-4-5-6-7-8-9-16-24-19(21)14-15-20(22)25-18-12-10-17(23-2)11-13-18/h10-13H,3-9,14-16H2,1-2H3
InChIKeyGPYJOTIZQLCRBF-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.67
Rot. Bonds13

About 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate

4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate (PubChem CID 91712260) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
PubChem CID91712260
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C20H30O5/c1-3-4-5-6-7-8-9-16-24-19(21)14-15-20(22)25-18-12-10-17(23-2)11-13-18/h10-13H,3-9,14-16H2,1-2H3
InChIKeyGPYJOTIZQLCRBF-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.67
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'}

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Related Compounds

6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate?
The IUPAC name of 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate (CID 91712260) is 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate is CCCCCCCCCOC(=O)CCC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate?
The InChIKey is GPYJOTIZQLCRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-4-5-6-7-8-9-16-24-19(21)14-15-20(22)25-18-12-10-17(23-2)11-13-18/h10-13H,3-9,14-16H2,1-2H3.
What are the key properties of 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate?
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate has a molecular weight of 350.46 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate is sourced from PubChem (CID 91712260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).