prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

C13H22O3 — CID 122549100

IUPACprop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESC=CCOC(=O)[C@H]1CCC(OC(C)(C)C)C1
InChIInChI=1S/C13H22O3/c1-5-8-15-12(14)10-6-7-11(9-10)16-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11?/m0/s1
InChIKeyHZRCACJFJIQZQO-VUWPPUDQSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (PubChem CID 122549100) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
PubChem CID122549100
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameprop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESC=CCOC(=O)[C@H]1CCC(OC(C)(C)C)C1
InChIInChI=1S/C13H22O3/c1-5-8-15-12(14)10-6-7-11(9-10)16-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11?/m0/s1
InChIKeyHZRCACJFJIQZQO-VUWPPUDQSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The IUPAC name of prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (CID 122549100) is prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is C=CCOC(=O)[C@H]1CCC(OC(C)(C)C)C1.
What is the InChIKey of prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The InChIKey is HZRCACJFJIQZQO-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-8-15-12(14)10-6-7-11(9-10)16-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11?/m0/s1.
What are the key properties of prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 122549100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).