bis(4-methoxyphenyl) octanedioate

C22H26O6 — CID 89115465

IUPACbis(4-methoxyphenyl) octanedioate
SMILESCOc1ccc(OC(=O)CCCCCCC(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26O6/c1-25-17-9-13-19(14-10-17)27-21(23)7-5-3-4-6-8-22(24)28-20-15-11-18(26-2)12-16-20/h9-16H,3-8H2,1-2H3
InChIKeyOLEYEHOUQDPEMJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.56
Rot. Bonds11

About bis(4-methoxyphenyl) octanedioate

bis(4-methoxyphenyl) octanedioate (PubChem CID 89115465) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is bis(4-methoxyphenyl) octanedioate.

Molecular Properties

Compound Namebis(4-methoxyphenyl) octanedioate
PubChem CID89115465
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Namebis(4-methoxyphenyl) octanedioate
SMILESCOc1ccc(OC(=O)CCCCCCC(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26O6/c1-25-17-9-13-19(14-10-17)27-21(23)7-5-3-4-6-8-22(24)28-20-15-11-18(26-2)12-16-20/h9-16H,3-8H2,1-2H3
InChIKeyOLEYEHOUQDPEMJ-UHFFFAOYSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
CID 20730702
bis(4-methylphenyl) hexanedioate
CID 521615
bis(4-methoxyphenyl) propanedioate
CID 12000137
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
diphenyl nonanedioate
CID 18428919
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl) octanedioate?
The IUPAC name of bis(4-methoxyphenyl) octanedioate (CID 89115465) is bis(4-methoxyphenyl) octanedioate.
What is the SMILES notation for bis(4-methoxyphenyl) octanedioate?
The canonical SMILES for bis(4-methoxyphenyl) octanedioate is COc1ccc(OC(=O)CCCCCCC(=O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of bis(4-methoxyphenyl) octanedioate?
The InChIKey is OLEYEHOUQDPEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-25-17-9-13-19(14-10-17)27-21(23)7-5-3-4-6-8-22(24)28-20-15-11-18(26-2)12-16-20/h9-16H,3-8H2,1-2H3.
What are the key properties of bis(4-methoxyphenyl) octanedioate?
bis(4-methoxyphenyl) octanedioate has a molecular weight of 386.44 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl) octanedioate is sourced from PubChem (CID 89115465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).