2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone

C11H18O3 — CID 114470291

IUPAC2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone
SMILESC=C(C)CCOCC(=O)C1CCOC1
InChIInChI=1S/C11H18O3/c1-9(2)3-5-14-8-11(12)10-4-6-13-7-10/h10H,1,3-8H2,2H3
InChIKeyGORREPACCLYYKJ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.57
Rot. Bonds6

About 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone

2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone (PubChem CID 114470291) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone
PubChem CID114470291
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone
SMILESC=C(C)CCOCC(=O)C1CCOC1
InChIInChI=1S/C11H18O3/c1-9(2)3-5-14-8-11(12)10-4-6-13-7-10/h10H,1,3-8H2,2H3
InChIKeyGORREPACCLYYKJ-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-1-(oxolan-3-yl)prop-2-en-1-one
CID 162741158
2-But-3-enoxy-1-(oxolan-3-yl)ethanone
CID 104751966
1-(Oxolan-3-yl)-2-pent-4-enoxyethanone
CID 104752144

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone (CID 114470291) is 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone is C=C(C)CCOCC(=O)C1CCOC1.
What is the InChIKey of 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone?
The InChIKey is GORREPACCLYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)3-5-14-8-11(12)10-4-6-13-7-10/h10H,1,3-8H2,2H3.
What are the key properties of 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone?
2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone has a molecular weight of 198.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enoxy)-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 114470291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).