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

C14H22O3 — CID 22042391

IUPAC(E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C14H22O3/c1-3-4-6-14(16-10-11-17-14)13(8-9-13)7-5-12(2)15/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+
InChIKeyZBCSNVMQLRVXSG-FNORWQNLSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds6

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

(E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (PubChem CID 22042391) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
PubChem CID22042391
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C14H22O3/c1-3-4-6-14(16-10-11-17-14)13(8-9-13)7-5-12(2)15/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+
InChIKeyZBCSNVMQLRVXSG-FNORWQNLSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
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-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (CID 22042391) is (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is CCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1.
What is the InChIKey of (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The InChIKey is ZBCSNVMQLRVXSG-FNORWQNLSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-4-6-14(16-10-11-17-14)13(8-9-13)7-5-12(2)15/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+.
What are the key properties of (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
(E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is sourced from PubChem (CID 22042391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).