(E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one

C13H20O3 — CID 22042437

IUPAC(E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C13H20O3/c1-3-5-13(15-9-10-16-13)12(7-8-12)6-4-11(2)14/h4,6H,3,5,7-10H2,1-2H3/b6-4+
InChIKeyPZYFFOBALYUTJL-GQCTYLIASA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds5

About (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one

(E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (PubChem CID 22042437) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
PubChem CID22042437
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C13H20O3/c1-3-5-13(15-9-10-16-13)12(7-8-12)6-4-11(2)14/h4,6H,3,5,7-10H2,1-2H3/b6-4+
InChIKeyPZYFFOBALYUTJL-GQCTYLIASA-N
XLogP2.45
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 ≤ 52.45
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 (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (CID 22042437) is (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is CCCC1(C2(/C=C/C(C)=O)CC2)OCCO1.
What is the InChIKey of (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The InChIKey is PZYFFOBALYUTJL-GQCTYLIASA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-13(15-9-10-16-13)12(7-8-12)6-4-11(2)14/h4,6H,3,5,7-10H2,1-2H3/b6-4+.
What are the key properties of (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
(E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is sourced from PubChem (CID 22042437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).