methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate

C11H18O3 — CID 22213012

IUPACmethyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(C(C)C)=CC[C@@]1(C)O
InChIInChI=1S/C11H18O3/c1-7(2)8-5-6-11(3,13)9(8)10(12)14-4/h5,7,9,13H,6H2,1-4H3/t9-,11+/m0/s1
InChIKeyDAJWGFDILJENFR-GXSJLCMTSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds2

About methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate

methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate (PubChem CID 22213012) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate
PubChem CID22213012
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(C(C)C)=CC[C@@]1(C)O
InChIInChI=1S/C11H18O3/c1-7(2)8-5-6-11(3,13)9(8)10(12)14-4/h5,7,9,13H,6H2,1-4H3/t9-,11+/m0/s1
InChIKeyDAJWGFDILJENFR-GXSJLCMTSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
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

methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 11481009
methyl 2,2-dimethyl-3-methylidenecyclopropane-1-carboxylate
CID 45089915
(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
CID 101145214
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 99734614
methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropane-1-carboxylate
CID 101343434
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
methyl 3-(2,2-difluorocyclopropylidene)-2,2-dimethylcyclopropane-1-carboxylate
CID 67880333
methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate
CID 10352658
cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate
CID 165341801
methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate
CID 167457139
methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate
CID 177427712

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate (CID 22213012) is methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate is COC(=O)[C@@H]1C(C(C)C)=CC[C@@]1(C)O.
What is the InChIKey of methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The InChIKey is DAJWGFDILJENFR-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)8-5-6-11(3,13)9(8)10(12)14-4/h5,7,9,13H,6H2,1-4H3/t9-,11+/m0/s1.
What are the key properties of methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 22213012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).