methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate

C9H10O3 — CID 91354029

IUPACmethyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
SMILESC=C1C=CC(C(=O)OC)=CC1O
InChIInChI=1S/C9H10O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5,8,10H,1H2,2H3
InChIKeyNOINCHSLJMMYCB-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.57
Rot. Bonds1

About methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate

methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate (PubChem CID 91354029) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
PubChem CID91354029
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
SMILESC=C1C=CC(C(=O)OC)=CC1O
InChIInChI=1S/C9H10O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5,8,10H,1H2,2H3
InChIKeyNOINCHSLJMMYCB-UHFFFAOYSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
CID 123256683
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl 3-(hydroxymethyl)cyclopenta-1,4-diene-1-carboxylate
CID 130129749
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
CID 5375316
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate (CID 91354029) is methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate is C=C1C=CC(C(=O)OC)=CC1O.
What is the InChIKey of methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NOINCHSLJMMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5,8,10H,1H2,2H3.
What are the key properties of methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate?
methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 91354029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).