methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

C12H20O3 — CID 2770861

IUPACmethyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(C)(C(O)C1)C2(C)C
InChIInChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3
InChIKeyAHPQOPKHAHUIPN-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds1

About methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 2770861) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID2770861
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(C)(C(O)C1)C2(C)C
InChIInChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3
InChIKeyAHPQOPKHAHUIPN-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 2770861) is methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(C)(C(O)C1)C2(C)C.
What is the InChIKey of methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is AHPQOPKHAHUIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3.
What are the key properties of methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 2770861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).