(3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate

C13H22O3 — CID 58844059

IUPAC(3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCC(OC)C1
InChIInChI=1S/C13H22O3/c1-9(2)12(14)16-13(10(3)4)7-6-11(8-13)15-5/h10-11H,1,6-8H2,2-5H3
InChIKeyXKTZKZVMGMOQDH-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate

(3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate (PubChem CID 58844059) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
PubChem CID58844059
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCC(OC)C1
InChIInChI=1S/C13H22O3/c1-9(2)12(14)16-13(10(3)4)7-6-11(8-13)15-5/h10-11H,1,6-8H2,2-5H3
InChIKeyXKTZKZVMGMOQDH-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The IUPAC name of (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate (CID 58844059) is (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)CCC(OC)C1.
What is the InChIKey of (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The InChIKey is XKTZKZVMGMOQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)12(14)16-13(10(3)4)7-6-11(8-13)15-5/h10-11H,1,6-8H2,2-5H3.
What are the key properties of (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
(3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate 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 (3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58844059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).