methyl 4-hydroxycyclohex-2-ene-1-carboxylate

C8H12O3 — CID 85312144

IUPACmethyl 4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(O)CC1
InChIInChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4,6-7,9H,3,5H2,1H3
InChIKeyHYLMWZRXTXPMCN-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.49
Rot. Bonds1

About methyl 4-hydroxycyclohex-2-ene-1-carboxylate

methyl 4-hydroxycyclohex-2-ene-1-carboxylate (PubChem CID 85312144) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 4-hydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxycyclohex-2-ene-1-carboxylate
PubChem CID85312144
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(O)CC1
InChIInChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4,6-7,9H,3,5H2,1H3
InChIKeyHYLMWZRXTXPMCN-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-[(4R)-4-hydroxycyclohex-2-en-1-yl]methanone
CID 90147758
methyl (1R,3Z,5R,8S,9R)-5-hydroxybicyclo[6.1.0]non-3-ene-9-carboxylate
CID 171514693
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
methyl (1S)-4-aminocyclopent-2-ene-1-carboxylate
CID 89349898
methyl 4,5-dimethylcyclohex-2-ene-1-carboxylate
CID 58517086
methyl 4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 18538082
dimethyl 6-methylcyclohex-4-ene-1,3-dicarboxylate
CID 58517083
methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate
CID 89206851
[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] methyl carbonate
CID 90182652
[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate
CID 130961828
methyl cyclohepta-2,3-diene-1-carboxylate
CID 88762999
methyl 2-hydroxycyclohept-3-ene-1-carboxylate
CID 57434799

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-hydroxycyclohex-2-ene-1-carboxylate (CID 85312144) is methyl 4-hydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-hydroxycyclohex-2-ene-1-carboxylate is COC(=O)C1C=CC(O)CC1.
What is the InChIKey of methyl 4-hydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is HYLMWZRXTXPMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2,4,6-7,9H,3,5H2,1H3.
What are the key properties of methyl 4-hydroxycyclohex-2-ene-1-carboxylate?
methyl 4-hydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 85312144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).