6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione

C9H12O4 — CID 70012430

IUPAC6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCC1OCCO1
InChIInChI=1S/C9H12O4/c1-2-7(10)8(11)3-4-9-12-5-6-13-9/h2,9H,1,3-6H2
InChIKeyWGUBHMIWSYOTFE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds5

About 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione

6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione (PubChem CID 70012430) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione
PubChem CID70012430
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCC1OCCO1
InChIInChI=1S/C9H12O4/c1-2-7(10)8(11)3-4-9-12-5-6-13-9/h2,9H,1,3-6H2
InChIKeyWGUBHMIWSYOTFE-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione?
The IUPAC name of 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione (CID 70012430) is 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione.
What is the SMILES notation for 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione?
The canonical SMILES for 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione is C=CC(=O)C(=O)CCC1OCCO1.
What is the InChIKey of 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione?
The InChIKey is WGUBHMIWSYOTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-7(10)8(11)3-4-9-12-5-6-13-9/h2,9H,1,3-6H2.
What are the key properties of 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione?
6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione has a molecular weight of 184.19 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-yl)hex-1-ene-3,4-dione is sourced from PubChem (CID 70012430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).