2,2-dimethyl-1-(oxolan-3-yl)butan-1-one

C10H18O2 — CID 114972062

IUPAC2,2-dimethyl-1-(oxolan-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)C1CCOC1
InChIInChI=1S/C10H18O2/c1-4-10(2,3)9(11)8-5-6-12-7-8/h8H,4-7H2,1-3H3
InChIKeyIDVZCNOLTSGLHL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds3

About 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one

2,2-dimethyl-1-(oxolan-3-yl)butan-1-one (PubChem CID 114972062) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(oxolan-3-yl)butan-1-one
PubChem CID114972062
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethyl-1-(oxolan-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)C1CCOC1
InChIInChI=1S/C10H18O2/c1-4-10(2,3)9(11)8-5-6-12-7-8/h8H,4-7H2,1-3H3
InChIKeyIDVZCNOLTSGLHL-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Ethyl-7-methoxyheptane-4,5-dione
CID 129869453
3-Methyl-7-methoxyheptane-4,5-dione
CID 129870727
3-Methyl-1-(oxolan-3-yl)butan-2-one
CID 13528911
3,3-dimethyl-1-[(2R,3S)-3-methyloxolan-2-yl]butan-2-one
CID 21586592
3,3-dimethyl-1-[(2R,3R)-3-methyloxolan-2-yl]butan-2-one
CID 21586593
4-(2,2-Dimethylpropyl)oxolan-3-one
CID 15399466
3,3,5,5-Tetramethyloxepan-4-one
CID 19870799
3-Tert-butyloxepan-4-one
CID 19870811
5-Tert-butyloxepan-4-one
CID 19870814
2-Methyl-1-(oxolan-3-yl)propan-1-one
CID 20600810
1-(Oxolan-3-yl)butan-1-one
CID 21702855
1-(3,4-Diethyloxolan-3-yl)ethanone
CID 58057415

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one (CID 114972062) is 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one is CCC(C)(C)C(=O)C1CCOC1.
What is the InChIKey of 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one?
The InChIKey is IDVZCNOLTSGLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-10(2,3)9(11)8-5-6-12-7-8/h8H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one?
2,2-dimethyl-1-(oxolan-3-yl)butan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(oxolan-3-yl)butan-1-one is sourced from PubChem (CID 114972062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).