methyl 3-oxooxane-2-carboxylate

C7H10O4 — CID 67507121

IUPACmethyl 3-oxooxane-2-carboxylate
SMILESCOC(=O)C1OCCCC1=O
InChIInChI=1S/C7H10O4/c1-10-7(9)6-5(8)3-2-4-11-6/h6H,2-4H2,1H3
InChIKeyIUOLBOVVPHVNRW-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.09
Rot. Bonds1

About methyl 3-oxooxane-2-carboxylate

methyl 3-oxooxane-2-carboxylate (PubChem CID 67507121) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 3-oxooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxooxane-2-carboxylate
PubChem CID67507121
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 3-oxooxane-2-carboxylate
SMILESCOC(=O)C1OCCCC1=O
InChIInChI=1S/C7H10O4/c1-10-7(9)6-5(8)3-2-4-11-6/h6H,2-4H2,1H3
InChIKeyIUOLBOVVPHVNRW-UHFFFAOYSA-N
XLogP-0.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate
CID 10613314
2-methyloxan-3-one
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methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate
CID 123671443
methyl 1,3-dioxolane-2-carboxylate
CID 11815392
methyl 2-(1,3-dioxan-2-yl)acetate
CID 59252297
methyl 1-acetyl-3-oxopiperidine-2-carboxylate
CID 82397953
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate
CID 118253802
methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101004956
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate
CID 166172254
methyl 6-methyl-4-oxooxane-3-carboxylate
CID 82598471

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxooxane-2-carboxylate?
The IUPAC name of methyl 3-oxooxane-2-carboxylate (CID 67507121) is methyl 3-oxooxane-2-carboxylate.
What is the SMILES notation for methyl 3-oxooxane-2-carboxylate?
The canonical SMILES for methyl 3-oxooxane-2-carboxylate is COC(=O)C1OCCCC1=O.
What is the InChIKey of methyl 3-oxooxane-2-carboxylate?
The InChIKey is IUOLBOVVPHVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-10-7(9)6-5(8)3-2-4-11-6/h6H,2-4H2,1H3.
What are the key properties of methyl 3-oxooxane-2-carboxylate?
methyl 3-oxooxane-2-carboxylate has a molecular weight of 158.15 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxooxane-2-carboxylate is sourced from PubChem (CID 67507121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).