3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate

C21H24O8 — CID 4829079

IUPAC3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCCCOC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C21H24O8/c1-24-14-8-5-9-15(25-2)18(14)20(22)28-12-7-13-29-21(23)19-16(26-3)10-6-11-17(19)27-4/h5-6,8-11H,7,12-13H2,1-4H3
InChIKeySGZVKFAIUOOTSX-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.12
Rot. Bonds10

About 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate

3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate (PubChem CID 4829079) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
PubChem CID4829079
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCCCOC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C21H24O8/c1-24-14-8-5-9-15(25-2)18(14)20(22)28-12-7-13-29-21(23)19-16(26-3)10-6-11-17(19)27-4/h5-6,8-11H,7,12-13H2,1-4H3
InChIKeySGZVKFAIUOOTSX-UHFFFAOYSA-N
XLogP3.12
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate
CID 81395083
2-hydroxyethyl 2-amino-6-methoxybenzoate
CID 81413891
7-methyloctyl 2-methoxy-6-propoxybenzoate
CID 118870387
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
3-(2-amino-6-methoxybenzoyl)oxypropanoic acid
CID 81414041
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
[2-[2-[[2-(2,6-dimethoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 24683584
acetyl 2,6-dimethoxybenzoate
CID 57154954
2,6-dimethoxybenzohydrazide
CID 2806104
tris[(2,6-dimethoxybenzoyl)oxy]plumbyl 2,6-dimethoxybenzoate
CID 16688900
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate?
The IUPAC name of 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate (CID 4829079) is 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate.
What is the SMILES notation for 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate?
The canonical SMILES for 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCCCOC(=O)c1c(OC)cccc1OC.
What is the InChIKey of 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate?
The InChIKey is SGZVKFAIUOOTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-24-14-8-5-9-15(25-2)18(14)20(22)28-12-7-13-29-21(23)19-16(26-3)10-6-11-17(19)27-4/h5-6,8-11H,7,12-13H2,1-4H3.
What are the key properties of 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate?
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate has a molecular weight of 404.42 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 4829079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).