methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate

C8H10O4 — CID 101256196

IUPACmethyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=COCCC1
InChIInChI=1S/C8H10O4/c1-11-8(10)7(9)6-3-2-4-12-5-6/h5H,2-4H2,1H3
InChIKeyBKKSOPAGOMIIKE-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds2

About methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate

methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate (PubChem CID 101256196) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
PubChem CID101256196
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=COCCC1
InChIInChI=1S/C8H10O4/c1-11-8(10)7(9)6-3-2-4-12-5-6/h5H,2-4H2,1H3
InChIKeyBKKSOPAGOMIIKE-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
CID 71758155
Methyl 3-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
CID 331551
methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate
CID 46894613
1-(3,4-dihydro-2H-pyran-5-yl)-2-methoxyethanone
CID 104058264
1-(3,4-dihydro-2H-pyran-5-yl)-2-propoxyethanone
CID 104058274
1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxyethanone
CID 104058362
1-(3,4-dihydro-2H-pyran-5-yl)-2,2-dimethoxyethanone
CID 104058400
1-(3,4-dihydro-2H-pyran-5-yl)-2-methoxypropan-1-one
CID 104058403
1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105127391
1-(3,4-dihydro-2H-pyran-5-yl)-2-propan-2-yloxyethanone
CID 105127438
1-(3,4-dihydro-2H-pyran-5-yl)-2-(2-methoxyethoxy)ethanone
CID 108053294
2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid
CID 131089817

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate (CID 101256196) is methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate is COC(=O)C(=O)C1=COCCC1.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
The InChIKey is BKKSOPAGOMIIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-8(10)7(9)6-3-2-4-12-5-6/h5H,2-4H2,1H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate is sourced from PubChem (CID 101256196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).