3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one

C12H20O3 — CID 23254610

IUPAC3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one
SMILESC=CCCC(CCC1OCCO1)C(C)=O
InChIInChI=1S/C12H20O3/c1-3-4-5-11(10(2)13)6-7-12-14-8-9-15-12/h3,11-12H,1,4-9H2,2H3
InChIKeyXLHDTXPKNZXXCK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds7

About 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one

3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one (PubChem CID 23254610) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one
PubChem CID23254610
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one
SMILESC=CCCC(CCC1OCCO1)C(C)=O
InChIInChI=1S/C12H20O3/c1-3-4-5-11(10(2)13)6-7-12-14-8-9-15-12/h3,11-12H,1,4-9H2,2H3
InChIKeyXLHDTXPKNZXXCK-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one (CID 23254610) is 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one is C=CCCC(CCC1OCCO1)C(C)=O.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one?
The InChIKey is XLHDTXPKNZXXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-11(10(2)13)6-7-12-14-8-9-15-12/h3,11-12H,1,4-9H2,2H3.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one?
3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)ethyl]hept-6-en-2-one is sourced from PubChem (CID 23254610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).