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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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).