1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate

C18H26O6 — CID 91708233

IUPAC1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C18H26O6/c1-6-12-23-16(19)18(7-2,8-3)17(20)24-15-13(21-4)10-9-11-14(15)22-5/h9-11H,6-8,12H2,1-5H3
InChIKeyCDISSMTXBVARLY-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.37
Rot. Bonds9

About 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate

1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91708233) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91708233
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C18H26O6/c1-6-12-23-16(19)18(7-2,8-3)17(20)24-15-13(21-4)10-9-11-14(15)22-5/h9-11H,6-8,12H2,1-5H3
InChIKeyCDISSMTXBVARLY-UHFFFAOYSA-N
XLogP3.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708713
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
CID 129365299
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
CID 91695235
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
propyl 2,2-diethyl-3-oxobutanoate
CID 20810011

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate (CID 91708233) is 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)Oc1c(OC)cccc1OC.
What is the InChIKey of 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is CDISSMTXBVARLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-12-23-16(19)18(7-2,8-3)17(20)24-15-13(21-4)10-9-11-14(15)22-5/h9-11H,6-8,12H2,1-5H3.
What are the key properties of 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 338.40 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91708233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).