3-methylbut-2-enyl 3-cyclopentylpropanoate

C13H22O2 — CID 530609

IUPAC3-methylbut-2-enyl 3-cyclopentylpropanoate
SMILESCC(C)=CCOC(=O)CCC1CCCC1
InChIInChI=1S/C13H22O2/c1-11(2)9-10-15-13(14)8-7-12-5-3-4-6-12/h9,12H,3-8,10H2,1-2H3
InChIKeyYSICNKUSJOTUON-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds5

About 3-methylbut-2-enyl 3-cyclopentylpropanoate

3-methylbut-2-enyl 3-cyclopentylpropanoate (PubChem CID 530609) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methylbut-2-enyl 3-cyclopentylpropanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 3-cyclopentylpropanoate
PubChem CID530609
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-methylbut-2-enyl 3-cyclopentylpropanoate
SMILESCC(C)=CCOC(=O)CCC1CCCC1
InChIInChI=1S/C13H22O2/c1-11(2)9-10-15-13(14)8-7-12-5-3-4-6-12/h9,12H,3-8,10H2,1-2H3
InChIKeyYSICNKUSJOTUON-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methylbut-2-enyl 3-cyclopentylpropanoate?
The IUPAC name of 3-methylbut-2-enyl 3-cyclopentylpropanoate (CID 530609) is 3-methylbut-2-enyl 3-cyclopentylpropanoate.
What is the SMILES notation for 3-methylbut-2-enyl 3-cyclopentylpropanoate?
The canonical SMILES for 3-methylbut-2-enyl 3-cyclopentylpropanoate is CC(C)=CCOC(=O)CCC1CCCC1.
What is the InChIKey of 3-methylbut-2-enyl 3-cyclopentylpropanoate?
The InChIKey is YSICNKUSJOTUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)9-10-15-13(14)8-7-12-5-3-4-6-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 3-cyclopentylpropanoate?
3-methylbut-2-enyl 3-cyclopentylpropanoate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 3-cyclopentylpropanoate is sourced from PubChem (CID 530609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).