2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate

C13H17O5- — CID 102576695

IUPAC2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate
SMILESC=CCOC/C=C/CC1=C([O-])OC(C)(C)OC1=O
InChIInChI=1S/C13H18O5/c1-4-8-16-9-6-5-7-10-11(14)17-13(2,3)18-12(10)15/h4-6,14H,1,7-9H2,2-3H3/p-1/b6-5+
InChIKeyONROTBLWROEFBH-AATRIKPKSA-M
MW253.27 g/mol
LogP1.02
Rot. Bonds6

About 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate

2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate (PubChem CID 102576695) has the molecular formula C13H17O5- and a molecular weight of 253.27 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate.

Molecular Properties

Compound Name2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate
PubChem CID102576695
Molecular FormulaC13H17O5-
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate
SMILESC=CCOC/C=C/CC1=C([O-])OC(C)(C)OC1=O
InChIInChI=1S/C13H18O5/c1-4-8-16-9-6-5-7-10-11(14)17-13(2,3)18-12(10)15/h4-6,14H,1,7-9H2,2-3H3/p-1/b6-5+
InChIKeyONROTBLWROEFBH-AATRIKPKSA-M
XLogP1.02
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168
6-Ethoxy-3,4-diethylpyran-2-one
CID 13790281
4-Acetoxy-3-allyl-6-methyl-5,6-dihydro-2-pyrone
CID 15470476
Methyl 6-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oct-5-enoate
CID 76448050
2,2-Dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
CID 101130250
2,2-Dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
CID 101130253
3-Carbethoxy-2,4-dimethyl-4h-pyran
CID 129792483
(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate
CID 134861195
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
CID 134861249
2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966507
methyl 2-methyl-4H-pyran-3-carboxylate
CID 135019691
8-Ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
CID 11572114

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate?
The IUPAC name of 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate (CID 102576695) is 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate.
What is the SMILES notation for 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate?
The canonical SMILES for 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate is C=CCOC/C=C/CC1=C([O-])OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate?
The InChIKey is ONROTBLWROEFBH-AATRIKPKSA-M. The full InChI is InChI=1S/C13H18O5/c1-4-8-16-9-6-5-7-10-11(14)17-13(2,3)18-12(10)15/h4-6,14H,1,7-9H2,2-3H3/p-1/b6-5+.
What are the key properties of 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate?
2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate has a molecular weight of 253.27 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate is sourced from PubChem (CID 102576695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).