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

C16H26O3 — CID 22042295

IUPAC(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C16H26O3/c1-3-4-5-6-8-16(18-12-13-19-16)15(10-11-15)9-7-14(2)17/h7,9H,3-6,8,10-13H2,1-2H3/b9-7+
InChIKeyWAYRCPBFGPGWNI-VQHVLOKHSA-N
MW266.38 g/mol
LogP3.63
Rot. Bonds8

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

(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (PubChem CID 22042295) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
PubChem CID22042295
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1
InChIInChI=1S/C16H26O3/c1-3-4-5-6-8-16(18-12-13-19-16)15(10-11-15)9-7-14(2)17/h7,9H,3-6,8,10-13H2,1-2H3/b9-7+
InChIKeyWAYRCPBFGPGWNI-VQHVLOKHSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.63
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'}

Analyze (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (CID 22042295) is (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is CCCCCCC1(C2(/C=C/C(C)=O)CC2)OCCO1.
What is the InChIKey of (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The InChIKey is WAYRCPBFGPGWNI-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-4-5-6-8-16(18-12-13-19-16)15(10-11-15)9-7-14(2)17/h7,9H,3-6,8,10-13H2,1-2H3/b9-7+.
What are the key properties of (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one has a molecular weight of 266.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is sourced from PubChem (CID 22042295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).