bis(2,6-dimethoxyphenyl) butanedioate

C20H22O8 — CID 91737376

IUPACbis(2,6-dimethoxyphenyl) butanedioate
SMILESCOc1cccc(OC)c1OC(=O)CCC(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C20H22O8/c1-23-13-7-5-8-14(24-2)19(13)27-17(21)11-12-18(22)28-20-15(25-3)9-6-10-16(20)26-4/h5-10H,11-12H2,1-4H3
InChIKeyQCJUHDAEXKQFKE-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.01
Rot. Bonds9

About bis(2,6-dimethoxyphenyl) butanedioate

bis(2,6-dimethoxyphenyl) butanedioate (PubChem CID 91737376) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is bis(2,6-dimethoxyphenyl) butanedioate.

Molecular Properties

Compound Namebis(2,6-dimethoxyphenyl) butanedioate
PubChem CID91737376
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Namebis(2,6-dimethoxyphenyl) butanedioate
SMILESCOc1cccc(OC)c1OC(=O)CCC(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C20H22O8/c1-23-13-7-5-8-14(24-2)19(13)27-17(21)11-12-18(22)28-20-15(25-3)9-6-10-16(20)26-4/h5-10H,11-12H2,1-4H3
InChIKeyQCJUHDAEXKQFKE-UHFFFAOYSA-N
XLogP3.01
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2-acetyl-6-methoxyphenyl) hexanoate
CID 175201199
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
methyl 5-(2,6-dimethoxyphenyl)-4-oxopentanoate
CID 116811030
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethoxyphenyl) butanedioate?
The IUPAC name of bis(2,6-dimethoxyphenyl) butanedioate (CID 91737376) is bis(2,6-dimethoxyphenyl) butanedioate.
What is the SMILES notation for bis(2,6-dimethoxyphenyl) butanedioate?
The canonical SMILES for bis(2,6-dimethoxyphenyl) butanedioate is COc1cccc(OC)c1OC(=O)CCC(=O)Oc1c(OC)cccc1OC.
What is the InChIKey of bis(2,6-dimethoxyphenyl) butanedioate?
The InChIKey is QCJUHDAEXKQFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-23-13-7-5-8-14(24-2)19(13)27-17(21)11-12-18(22)28-20-15(25-3)9-6-10-16(20)26-4/h5-10H,11-12H2,1-4H3.
What are the key properties of bis(2,6-dimethoxyphenyl) butanedioate?
bis(2,6-dimethoxyphenyl) butanedioate has a molecular weight of 390.39 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethoxyphenyl) butanedioate is sourced from PubChem (CID 91737376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).