(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione

C13H16O5 — CID 25033610

IUPAC(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione
SMILESC/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyLQXRXTOMBIOJAL-SNAWJCMRSA-N
MW252.27 g/mol
LogP1.67
Rot. Bonds5

About (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione

(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione (PubChem CID 25033610) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione
PubChem CID25033610
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione
SMILESC/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyLQXRXTOMBIOJAL-SNAWJCMRSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

2,2-Dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one
CID 11482213
2,2-Dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one
CID 11483654
Tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 12038446
6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
[(Z)-[4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-ylidene]methyl] prop-2-enyl carbonate
CID 44127225
Prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 44518232
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
2,2-Dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
CID 71533903
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione
CID 134844015
2,2-Dimethyl-6-(4-oxopentyl)-1,3-dioxin-4-one
CID 14559528
2,2-Dimethyl-6-pentanoyl-1,3-dioxin-4-one
CID 19096632
2,2-Dimethyl-6-(2-oxoheptyl)-1,3-dioxin-4-one
CID 60140086

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione?
The IUPAC name of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione (CID 25033610) is (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione.
What is the SMILES notation for (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione?
The canonical SMILES for (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione is C/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione?
The InChIKey is LQXRXTOMBIOJAL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione?
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione has a molecular weight of 252.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione is sourced from PubChem (CID 25033610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).