2-oxoethenyl 6,6-dimethyloxane-2-carboxylate

C10H14O4 — CID 141014192

IUPAC2-oxoethenyl 6,6-dimethyloxane-2-carboxylate
SMILESCC1(C)CCCC(C(=O)OC=C=O)O1
InChIInChI=1S/C10H14O4/c1-10(2)5-3-4-8(14-10)9(12)13-7-6-11/h7-8H,3-5H2,1-2H3
InChIKeyIANCDVGUQBGQAW-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.22
Rot. Bonds2

About 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate

2-oxoethenyl 6,6-dimethyloxane-2-carboxylate (PubChem CID 141014192) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Name2-oxoethenyl 6,6-dimethyloxane-2-carboxylate
PubChem CID141014192
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-oxoethenyl 6,6-dimethyloxane-2-carboxylate
SMILESCC1(C)CCCC(C(=O)OC=C=O)O1
InChIInChI=1S/C10H14O4/c1-10(2)5-3-4-8(14-10)9(12)13-7-6-11/h7-8H,3-5H2,1-2H3
InChIKeyIANCDVGUQBGQAW-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-5,5-dimethyloxolane-2-carboxamide
CID 131176914
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478
6-cyclobutyl-6-methyloxane-2-carboxylic acid
CID 127002208
ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate
CID 165466389
2-(6,6-dimethyloxan-2-yl)acetonitrile
CID 130585691
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
methyl 6-amino-7,7-dimethylbicyclo[4.1.0]heptane-2-carboxylate
CID 147403708
2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
CID 142224165
(7R)-spiro[2.4]heptane-7-carboxamide
CID 125434800
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
(5E,9E)-10-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylundeca-5,9-dien-2-one
CID 162882478
ethyl 4,4-difluoro-6,6-dimethyloxane-2-carboxylate
CID 164536312

Frequently Asked Questions

What is the IUPAC name of 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate?
The IUPAC name of 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate (CID 141014192) is 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate.
What is the SMILES notation for 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate?
The canonical SMILES for 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate is CC1(C)CCCC(C(=O)OC=C=O)O1.
What is the InChIKey of 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate?
The InChIKey is IANCDVGUQBGQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)5-3-4-8(14-10)9(12)13-7-6-11/h7-8H,3-5H2,1-2H3.
What are the key properties of 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate?
2-oxoethenyl 6,6-dimethyloxane-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethenyl 6,6-dimethyloxane-2-carboxylate is sourced from PubChem (CID 141014192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).