methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate

C9H14O4 — CID 141188794

IUPACmethyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CCC(C)(O)C1
InChIInChI=1S/C9H14O4/c1-8(11)4-3-5-9(12,6-8)7(10)13-2/h3,5,11-12H,4,6H2,1-2H3
InChIKeyMQBFLMCDPRSUCZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.01
Rot. Bonds1

About methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate

methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate (PubChem CID 141188794) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate
PubChem CID141188794
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CCC(C)(O)C1
InChIInChI=1S/C9H14O4/c1-8(11)4-3-5-9(12,6-8)7(10)13-2/h3,5,11-12H,4,6H2,1-2H3
InChIKeyMQBFLMCDPRSUCZ-UHFFFAOYSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate (CID 141188794) is methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate is COC(=O)C1(O)C=CCC(C)(O)C1.
What is the InChIKey of methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate?
The InChIKey is MQBFLMCDPRSUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(11)4-3-5-9(12,6-8)7(10)13-2/h3,5,11-12H,4,6H2,1-2H3.
What are the key properties of methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate?
methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 141188794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).