methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate

C12H20O3 — CID 164669813

IUPACmethyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCOC(=O)C1C(O)C(=C(C)C)CC[C@H]1C
InChIInChI=1S/C12H20O3/c1-7(2)9-6-5-8(3)10(11(9)13)12(14)15-4/h8,10-11,13H,5-6H2,1-4H3/t8-,10?,11?/m1/s1
InChIKeyYZKPLTWQIGCDHO-MFAVDMRSSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds1

About methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate

methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate (PubChem CID 164669813) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate
PubChem CID164669813
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCOC(=O)C1C(O)C(=C(C)C)CC[C@H]1C
InChIInChI=1S/C12H20O3/c1-7(2)9-6-5-8(3)10(11(9)13)12(14)15-4/h8,10-11,13H,5-6H2,1-4H3/t8-,10?,11?/m1/s1
InChIKeyYZKPLTWQIGCDHO-MFAVDMRSSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
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 (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate (CID 164669813) is methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate is COC(=O)C1C(O)C(=C(C)C)CC[C@H]1C.
What is the InChIKey of methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate?
The InChIKey is YZKPLTWQIGCDHO-MFAVDMRSSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)9-6-5-8(3)10(11(9)13)12(14)15-4/h8,10-11,13H,5-6H2,1-4H3/t8-,10?,11?/m1/s1.
What are the key properties of methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate?
methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-2-hydroxy-6-methyl-3-propan-2-ylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 164669813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).