6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one

C14H24O3 — CID 71440958

IUPAC6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one
SMILESCC(=O)C=CC(CCC1(C)OCCO1)C(C)C
InChIInChI=1S/C14H24O3/c1-11(2)13(6-5-12(3)15)7-8-14(4)16-9-10-17-14/h5-6,11,13H,7-10H2,1-4H3
InChIKeyUFXQTPMKGHOPNU-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.95
Rot. Bonds6

About 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one

6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one (PubChem CID 71440958) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one.

Molecular Properties

Compound Name6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one
PubChem CID71440958
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one
SMILESCC(=O)C=CC(CCC1(C)OCCO1)C(C)C
InChIInChI=1S/C14H24O3/c1-11(2)13(6-5-12(3)15)7-8-14(4)16-9-10-17-14/h5-6,11,13H,7-10H2,1-4H3
InChIKeyUFXQTPMKGHOPNU-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.95
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 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one?
The IUPAC name of 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one (CID 71440958) is 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one.
What is the SMILES notation for 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one?
The canonical SMILES for 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one is CC(=O)C=CC(CCC1(C)OCCO1)C(C)C.
What is the InChIKey of 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one?
The InChIKey is UFXQTPMKGHOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-11(2)13(6-5-12(3)15)7-8-14(4)16-9-10-17-14/h5-6,11,13H,7-10H2,1-4H3.
What are the key properties of 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one?
6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one has a molecular weight of 240.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hept-3-en-2-one is sourced from PubChem (CID 71440958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).