propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate

C11H18O3 — CID 135069099

IUPACpropan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC[C@](O)(C(=O)OC(C)C)C1
InChIInChI=1S/C11H18O3/c1-8(2)14-10(12)11(13)6-4-5-9(3)7-11/h8,13H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyRIDUOBHSJAJBDD-LLVKDONJSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds2

About propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate

propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate (PubChem CID 135069099) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate
PubChem CID135069099
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namepropan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC[C@](O)(C(=O)OC(C)C)C1
InChIInChI=1S/C11H18O3/c1-8(2)14-10(12)11(13)6-4-5-9(3)7-11/h8,13H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyRIDUOBHSJAJBDD-LLVKDONJSA-N
XLogP1.80
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 ≤ 51.80
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 propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate (CID 135069099) is propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate is C=C1CCC[C@](O)(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate?
The InChIKey is RIDUOBHSJAJBDD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)14-10(12)11(13)6-4-5-9(3)7-11/h8,13H,3-7H2,1-2H3/t11-/m1/s1.
What are the key properties of propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate?
propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R)-1-hydroxy-3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 135069099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).