2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone

C11H20O3 — CID 104751689

IUPAC2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone
SMILESCC(C)CCOCC(=O)C1CCOC1
InChIInChI=1S/C11H20O3/c1-9(2)3-5-14-8-11(12)10-4-6-13-7-10/h9-10H,3-8H2,1-2H3
InChIKeyNFXQSCUIKJJYRY-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.65
Rot. Bonds6

About 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone

2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone (PubChem CID 104751689) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone
PubChem CID104751689
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone
SMILESCC(C)CCOCC(=O)C1CCOC1
InChIInChI=1S/C11H20O3/c1-9(2)3-5-14-8-11(12)10-4-6-13-7-10/h9-10H,3-8H2,1-2H3
InChIKeyNFXQSCUIKJJYRY-UHFFFAOYSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyloxolan-3-one
CID 83478541
1-(Oxolan-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 104751732
1-(Oxolan-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 104751840
1-(Oxolan-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
CID 104752137
1-(Oxolan-3-yl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanone
CID 104752151
2-(2,2-Difluoroethoxy)-1-(oxolan-3-yl)ethanone
CID 104752189
1-(Oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 104752192
1-(Oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 104752204
4-Acetyloxolan-3-one
CID 15310430
2-Methoxy-1-(oxolan-3-yl)ethanone
CID 63563224
(4R,5S)-5-(butoxymethyl)-4-methyloxolan-3-one
CID 66694039
(4R)-4-(2-methoxyethyl)oxolan-3-one
CID 68351274

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone (CID 104751689) is 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone is CC(C)CCOCC(=O)C1CCOC1.
What is the InChIKey of 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone?
The InChIKey is NFXQSCUIKJJYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(2)3-5-14-8-11(12)10-4-6-13-7-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone?
2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone has a molecular weight of 200.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104751689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).