[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate

C12H20O4 — CID 163958546

IUPAC[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OCC1CCC(COC)O1
InChIInChI=1S/C12H20O4/c1-9(2)6-12(13)15-8-11-5-4-10(16-11)7-14-3/h10-11H,1,4-8H2,2-3H3
InChIKeySFNCTLPCYUPBTR-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.69
Rot. Bonds6

About [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate

[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate (PubChem CID 163958546) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate.

Molecular Properties

Compound Name[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate
PubChem CID163958546
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OCC1CCC(COC)O1
InChIInChI=1S/C12H20O4/c1-9(2)6-12(13)15-8-11-5-4-10(16-11)7-14-3/h10-11H,1,4-8H2,2-3H3
InChIKeySFNCTLPCYUPBTR-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate?
The IUPAC name of [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate (CID 163958546) is [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate.
What is the SMILES notation for [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate?
The canonical SMILES for [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate is C=C(C)CC(=O)OCC1CCC(COC)O1.
What is the InChIKey of [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate?
The InChIKey is SFNCTLPCYUPBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)6-12(13)15-8-11-5-4-10(16-11)7-14-3/h10-11H,1,4-8H2,2-3H3.
What are the key properties of [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate?
[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate is sourced from PubChem (CID 163958546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).