methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate

C13H20O5 — CID 13438382

IUPACmethyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1C(=O)CCC1COC1CCCCO1
InChIInChI=1S/C13H20O5/c1-16-13(15)12-9(5-6-10(12)14)8-18-11-4-2-3-7-17-11/h9,11-12H,2-8H2,1H3
InChIKeyIBQWQCUKBFNZNP-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.30
Rot. Bonds4

About methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate

methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate (PubChem CID 13438382) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate
PubChem CID13438382
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1C(=O)CCC1COC1CCCCO1
InChIInChI=1S/C13H20O5/c1-16-13(15)12-9(5-6-10(12)14)8-18-11-4-2-3-7-17-11/h9,11-12H,2-8H2,1H3
InChIKeyIBQWQCUKBFNZNP-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate
CID 11540731
Methyl 2-[2-(methoxymethyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]acetate
CID 13393830
2-[3-(Tetrahydropyranyloxy)propyl]-2-carbethoxycyclopentanone
CID 19874793
2-(Oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid
CID 20556735
methyl 2-[(1R,2S)-2-(methoxymethyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]acetate
CID 22828442
Methyl 2,3-dimethyl-4-oxo-7,9-dioxaspiro[4.5]decane-3-carboxylate
CID 141351469
Ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate
CID 142598824
dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 15561669
3-[(5S)-5-(oxan-2-yloxy)hexanoyl]oxolan-2-one
CID 15658435
methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate
CID 23272600
Methyl 2-(dimethoxymethyl)-5-oxocyclopentanecarboxylate
CID 24977292
tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate
CID 50901889

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate (CID 13438382) is methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate is COC(=O)C1C(=O)CCC1COC1CCCCO1.
What is the InChIKey of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate?
The InChIKey is IBQWQCUKBFNZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-16-13(15)12-9(5-6-10(12)14)8-18-11-4-2-3-7-17-11/h9,11-12H,2-8H2,1H3.
What are the key properties of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate?
methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 13438382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).