3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate

C20H26O9 — CID 155589810

IUPAC3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1.COC1=CC(C(=O)O)C=C(OC)C1
InChIInChI=1S/C11H14O5.C9H12O4/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3;1-12-7-3-6(9(10)11)4-8(5-7)13-2/h5-6H,1-4H3;3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyINJKBVMOSKWBJF-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.65
Rot. Bonds7

About 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate

3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate (PubChem CID 155589810) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate
PubChem CID155589810
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1.COC1=CC(C(=O)O)C=C(OC)C1
InChIInChI=1S/C11H14O5.C9H12O4/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3;1-12-7-3-6(9(10)11)4-8(5-7)13-2/h5-6H,1-4H3;3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyINJKBVMOSKWBJF-UHFFFAOYSA-N
XLogP2.65
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227845
methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 18958757
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
2-[1-(2,3-dimethoxy-5-methoxycarbonylphenyl)cyclopropyl]acetic acid
CID 117474721

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate (CID 155589810) is 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1.COC1=CC(C(=O)O)C=C(OC)C1.
What is the InChIKey of 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate?
The InChIKey is INJKBVMOSKWBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5.C9H12O4/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3;1-12-7-3-6(9(10)11)4-8(5-7)13-2/h5-6H,1-4H3;3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate?
3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate has a molecular weight of 410.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 155589810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).