methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate

C10H12O3 — CID 123256683

IUPACmethyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
SMILESCOC(=O)C1=CC2C(C)C2(O)C=C1
InChIInChI=1S/C10H12O3/c1-6-8-5-7(9(11)13-2)3-4-10(6,8)12/h3-6,8,12H,1-2H3
InChIKeyTUUBBXRSDBUFDQ-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.65
Rot. Bonds1

About methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate

methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate (PubChem CID 123256683) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
PubChem CID123256683
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
SMILESCOC(=O)C1=CC2C(C)C2(O)C=C1
InChIInChI=1S/C10H12O3/c1-6-8-5-7(9(11)13-2)3-4-10(6,8)12/h3-6,8,12H,1-2H3
InChIKeyTUUBBXRSDBUFDQ-UHFFFAOYSA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
dimethyl 2-hydroxy-1H-pyridine-2,5-dicarboxylate
CID 70373888
methyl 3-(hydroxymethyl)cyclopenta-1,4-diene-1-carboxylate
CID 130129749
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
methyl (3aR,7aS)-spiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 11230440
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
The IUPAC name of methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate (CID 123256683) is methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
The canonical SMILES for methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate is COC(=O)C1=CC2C(C)C2(O)C=C1.
What is the InChIKey of methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
The InChIKey is TUUBBXRSDBUFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-8-5-7(9(11)13-2)3-4-10(6,8)12/h3-6,8,12H,1-2H3.
What are the key properties of methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate is sourced from PubChem (CID 123256683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).