propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate

C13H22O3 — CID 73197413

IUPACpropan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)C1CCC(C)C1(O)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-8(2)11-7-6-10(5)13(11,15)12(14)16-9(3)4/h9-11,15H,1,6-7H2,2-5H3
InChIKeyAUPDCUYSGSRCCL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds3

About propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate

propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 73197413) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID73197413
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)C1CCC(C)C1(O)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-8(2)11-7-6-10(5)13(11,15)12(14)16-9(3)4/h9-11,15H,1,6-7H2,2-5H3
InChIKeyAUPDCUYSGSRCCL-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
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 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 73197413) is propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)C1CCC(C)C1(O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is AUPDCUYSGSRCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)11-7-6-10(5)13(11,15)12(14)16-9(3)4/h9-11,15H,1,6-7H2,2-5H3.
What are the key properties of propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 73197413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).