methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate

C8H10O3 — CID 149128218

IUPACmethyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(O)=CC1
InChIInChI=1S/C8H10O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4-6,9H,3H2,1H3
InChIKeyRBRHUHDKPRBPGM-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.18
Rot. Bonds1

About methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate

methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 149128218) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID149128218
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(O)=CC1
InChIInChI=1S/C8H10O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4-6,9H,3H2,1H3
InChIKeyRBRHUHDKPRBPGM-UHFFFAOYSA-N
XLogP1.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(1-aminoethenylamino)cyclohexa-2,4-diene-1-carboxylate
CID 144818971
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 146806017
methyl 4-(5-acetylfuran-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 163605231
methyl 4-(6-methyl-4-oxoheptan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 118680542
methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate
CID 163910502
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
4-methylsulfonylcyclohexa-1,5-dien-1-ol
CID 154518025
4-fluorocyclohexa-1,5-dien-1-ol
CID 118312270
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
methyl (1S)-4-aminocyclopent-2-ene-1-carboxylate
CID 89349898
methyl 4-hydroxycyclohex-2-ene-1-carboxylate
CID 85312144

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 149128218) is methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC(O)=CC1.
What is the InChIKey of methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is RBRHUHDKPRBPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4-6,9H,3H2,1H3.
What are the key properties of methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate?
methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 149128218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).