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

C15H24O3 — CID 22042492

IUPAC(E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C15H24O3/c1-3-4-5-7-15(17-11-12-18-15)14(9-10-14)8-6-13(2)16/h6,8H,3-5,7,9-12H2,1-2H3/b8-6+
InChIKeyNCNWHZKKLUIETI-SOFGYWHQSA-N
MW252.35 g/mol
LogP3.24
Rot. Bonds7

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

(E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (PubChem CID 22042492) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
PubChem CID22042492
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C15H24O3/c1-3-4-5-7-15(17-11-12-18-15)14(9-10-14)8-6-13(2)16/h6,8H,3-5,7,9-12H2,1-2H3/b8-6+
InChIKeyNCNWHZKKLUIETI-SOFGYWHQSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (CID 22042492) is (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is CCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1.
What is the InChIKey of (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The InChIKey is NCNWHZKKLUIETI-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-5-7-15(17-11-12-18-15)14(9-10-14)8-6-13(2)16/h6,8H,3-5,7,9-12H2,1-2H3/b8-6+.
What are the key properties of (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
(E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is sourced from PubChem (CID 22042492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).