methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate

C12H22O4 — CID 21351640

IUPACmethyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate
SMILESCCC1OC(CC)C(C(=O)OC)C1COC
InChIInChI=1S/C12H22O4/c1-5-9-8(7-14-3)11(12(13)15-4)10(6-2)16-9/h8-11H,5-7H2,1-4H3
InChIKeyPNDAJRKGWGYAFM-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.63
Rot. Bonds5

About methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate

methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate (PubChem CID 21351640) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate
PubChem CID21351640
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate
SMILESCCC1OC(CC)C(C(=O)OC)C1COC
InChIInChI=1S/C12H22O4/c1-5-9-8(7-14-3)11(12(13)15-4)10(6-2)16-9/h8-11H,5-7H2,1-4H3
InChIKeyPNDAJRKGWGYAFM-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Virginiamycin butanolide C
CID 131000
(2S,3S,4S)-4-Methyl-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 184105
Nephromopsinic acid (-)
CID 10019295
Nephromopsinsaure
CID 12313288
Phaseolinic acid
CID 13888653
3-Butyl-5-methyloxolan-2-one
CID 29718
trans-2-(6-Methylheptanol-1-YL)3-hydroxymethyl-4butanolide
CID 134812
(3R,4R)-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(hydroxymethyl)oxolan-2-one
CID 101685673
(2S,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid
CID 11088703
virginiamycin butanolide A
CID 131003
Diethyl tetrahydrofurfurylmalonate
CID 3015896
Virginiamycin butanolide B
CID 130999

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate?
The IUPAC name of methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate (CID 21351640) is methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate?
The canonical SMILES for methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate is CCC1OC(CC)C(C(=O)OC)C1COC.
What is the InChIKey of methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate?
The InChIKey is PNDAJRKGWGYAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9-8(7-14-3)11(12(13)15-4)10(6-2)16-9/h8-11H,5-7H2,1-4H3.
What are the key properties of methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate?
methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylate is sourced from PubChem (CID 21351640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).