5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one

C13H20O3 — CID 11264579

IUPAC5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one
SMILESC/C=C(\C)C1CC(COC)=C(COC)C1=O
InChIInChI=1S/C13H20O3/c1-5-9(2)11-6-10(7-15-3)12(8-16-4)13(11)14/h5,11H,6-8H2,1-4H3/b9-5+
InChIKeyCAXQPTYBASTHQI-WEVVVXLNSA-N
MW224.30 g/mol
LogP2.13
Rot. Bonds5

About 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one

5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one (PubChem CID 11264579) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one
PubChem CID11264579
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one
SMILESC/C=C(\C)C1CC(COC)=C(COC)C1=O
InChIInChI=1S/C13H20O3/c1-5-9(2)11-6-10(7-15-3)12(8-16-4)13(11)14/h5,11H,6-8H2,1-4H3/b9-5+
InChIKeyCAXQPTYBASTHQI-WEVVVXLNSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Methoxymethyl)cyclohex-2-en-1-one
CID 13005778
4-(Prop-2-enoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11019727
2,3-Bis(methoxymethyl)-5-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-one
CID 12105312
(5Z)-4-methoxy-2,3,4-trimethyl-5-oct-1-en-4-ylidenecyclopent-2-en-1-one
CID 9992899
(5Z)-4-methoxy-2,3,4-trimethyl-5-[(E)-non-2-en-5-ylidene]cyclopent-2-en-1-one
CID 10401246
(5Z)-5-hept-1-en-4-ylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 10444716
(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 11820303
4-Methoxy-2,5-dipropylcyclopent-2-en-1-one
CID 85677436
4-Methoxy-2-propan-2-yl-5-propylcyclopent-2-en-1-one
CID 85677462
2-(3-Methoxypropanoyl)-4-methylcyclopent-4-ene-1,3-dione
CID 58898496
2-Methyl-3-prop-2-enoxy-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 169082176
(5Z)-5-(8-hydroxyoct-1-en-4-ylidene)-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 10265575

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one (CID 11264579) is 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one is C/C=C(\C)C1CC(COC)=C(COC)C1=O.
What is the InChIKey of 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one?
The InChIKey is CAXQPTYBASTHQI-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-9(2)11-6-10(7-15-3)12(8-16-4)13(11)14/h5,11H,6-8H2,1-4H3/b9-5+.
What are the key properties of 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one?
5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-en-2-yl]-2,3-bis(methoxymethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 11264579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).