5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate

C24H38O6 — CID 91721536

IUPAC5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C24H38O6/c1-4-5-6-7-8-9-10-11-12-19-29-22(25)17-14-18-23(26)30-24-20(27-2)15-13-16-21(24)28-3/h13,15-16H,4-12,14,17-19H2,1-3H3
InChIKeyADUCFRHHWSVEFO-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.85
Rot. Bonds17

About 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate

5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate (PubChem CID 91721536) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
PubChem CID91721536
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C24H38O6/c1-4-5-6-7-8-9-10-11-12-19-29-22(25)17-14-18-23(26)30-24-20(27-2)15-13-16-21(24)28-3/h13,15-16H,4-12,14,17-19H2,1-3H3
InChIKeyADUCFRHHWSVEFO-UHFFFAOYSA-N
XLogP5.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.85
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

(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate (CID 91721536) is 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(OC)cccc1OC.
What is the InChIKey of 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate?
The InChIKey is ADUCFRHHWSVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-4-5-6-7-8-9-10-11-12-19-29-22(25)17-14-18-23(26)30-24-20(27-2)15-13-16-21(24)28-3/h13,15-16H,4-12,14,17-19H2,1-3H3.
What are the key properties of 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate?
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate has a molecular weight of 422.56 g/mol, XLogP of 5.85, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate is sourced from PubChem (CID 91721536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).