methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate

C10H14O5 — CID 133084019

IUPACmethyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)=C(OC)C(C)(O)C1
InChIInChI=1S/C10H14O5/c1-10(13)5-6(9(12)15-3)4-7(11)8(10)14-2/h4,11,13H,5H2,1-3H3
InChIKeyRSUVJZFBQPSJFL-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.66
Rot. Bonds2

About methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate

methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 133084019) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID133084019
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)=C(OC)C(C)(O)C1
InChIInChI=1S/C10H14O5/c1-10(13)5-6(9(12)15-3)4-7(11)8(10)14-2/h4,11,13H,5H2,1-3H3
InChIKeyRSUVJZFBQPSJFL-UHFFFAOYSA-N
XLogP0.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-Trihydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 54690297
Paralactonic acid B
CID 146683306
3,5-Dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 66864675
1,3-Bis-carboxyphenoxypropane
CID 68570691
3-Methylgallussaure
CID 129631040
Dimethyl 3-hydroxyisophthalate
CID 129652430
3-Hydroxy-vanillic acid
CID 129848169
3,5-o-Dimethylgallic acid
CID 129850837
5-Ethyl-3,4,5-trihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 129852266
Methyl 4-(difluoromethoxy)-5-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 129074095
5-Fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 141006595
2-(5-Fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid
CID 157190282

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate (CID 133084019) is methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(O)=C(OC)C(C)(O)C1.
What is the InChIKey of methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is RSUVJZFBQPSJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(13)5-6(9(12)15-3)4-7(11)8(10)14-2/h4,11,13H,5H2,1-3H3.
What are the key properties of methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 133084019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).