2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione

C12H18O3 — CID 90225013

IUPAC2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione
SMILESC=CCC1(CCCOC)C(=O)CCC1=O
InChIInChI=1S/C12H18O3/c1-3-7-12(8-4-9-15-2)10(13)5-6-11(12)14/h3H,1,4-9H2,2H3
InChIKeyKFOUCQLECULBAX-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.91
Rot. Bonds6

About 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione

2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione (PubChem CID 90225013) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione
PubChem CID90225013
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione
SMILESC=CCC1(CCCOC)C(=O)CCC1=O
InChIInChI=1S/C12H18O3/c1-3-7-12(8-4-9-15-2)10(13)5-6-11(12)14/h3H,1,4-9H2,2H3
InChIKeyKFOUCQLECULBAX-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione?
The IUPAC name of 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione (CID 90225013) is 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione.
What is the SMILES notation for 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione?
The canonical SMILES for 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione is C=CCC1(CCCOC)C(=O)CCC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione?
The InChIKey is KFOUCQLECULBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-7-12(8-4-9-15-2)10(13)5-6-11(12)14/h3H,1,4-9H2,2H3.
What are the key properties of 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione?
2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-2-prop-2-enylcyclopentane-1,3-dione is sourced from PubChem (CID 90225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).