(3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione

C13H20O4 — CID 10922663

IUPAC(3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione
SMILESCC(=O)C/C(=C\CCC1(C)OCCO1)C(C)=O
InChIInChI=1S/C13H20O4/c1-10(14)9-12(11(2)15)5-4-6-13(3)16-7-8-17-13/h5H,4,6-9H2,1-3H3/b12-5+
InChIKeyIFOADDWXGFPWSX-LFYBBSHMSA-N
MW240.30 g/mol
LogP2.02
Rot. Bonds6

About (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione

(3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione (PubChem CID 10922663) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione
PubChem CID10922663
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione
SMILESCC(=O)C/C(=C\CCC1(C)OCCO1)C(C)=O
InChIInChI=1S/C13H20O4/c1-10(14)9-12(11(2)15)5-4-6-13(3)16-7-8-17-13/h5H,4,6-9H2,1-3H3/b12-5+
InChIKeyIFOADDWXGFPWSX-LFYBBSHMSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione?
The IUPAC name of (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione (CID 10922663) is (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione.
What is the SMILES notation for (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione?
The canonical SMILES for (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione is CC(=O)C/C(=C\CCC1(C)OCCO1)C(C)=O.
What is the InChIKey of (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione?
The InChIKey is IFOADDWXGFPWSX-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(14)9-12(11(2)15)5-4-6-13(3)16-7-8-17-13/h5H,4,6-9H2,1-3H3/b12-5+.
What are the key properties of (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione?
(3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione has a molecular weight of 240.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione is sourced from PubChem (CID 10922663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).