3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C9H12O5 — CID 66864675

IUPAC3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)C=C(C(=O)O)CC1(C)O
InChIInChI=1S/C9H12O5/c1-9(13)4-5(8(11)12)3-6(10)7(9)14-2/h3,10,13H,4H2,1-2H3,(H,11,12)
InChIKeyNXVQJIIAZPOXML-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.57
Rot. Bonds2

About 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 66864675) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID66864675
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)C=C(C(=O)O)CC1(C)O
InChIInChI=1S/C9H12O5/c1-9(13)4-5(8(11)12)3-6(10)7(9)14-2/h3,10,13H,4H2,1-2H3,(H,11,12)
InChIKeyNXVQJIIAZPOXML-UHFFFAOYSA-N
XLogP0.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 66864675) is 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is COC1=C(O)C=C(C(=O)O)CC1(C)O.
What is the InChIKey of 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NXVQJIIAZPOXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(13)4-5(8(11)12)3-6(10)7(9)14-2/h3,10,13H,4H2,1-2H3,(H,11,12).
What are the key properties of 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 66864675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).