3,3-dimethyl-1-propan-2-yloxybutan-2-one

C9H18O2 — CID 43798828

IUPAC3,3-dimethyl-1-propan-2-yloxybutan-2-one
SMILESCC(C)OCC(=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-7(2)11-6-8(10)9(3,4)5/h7H,6H2,1-5H3
InChIKeyCMZRDLBDMWSJRT-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds3

About 3,3-dimethyl-1-propan-2-yloxybutan-2-one

3,3-dimethyl-1-propan-2-yloxybutan-2-one (PubChem CID 43798828) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3,3-dimethyl-1-propan-2-yloxybutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-propan-2-yloxybutan-2-one
PubChem CID43798828
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3,3-dimethyl-1-propan-2-yloxybutan-2-one
SMILESCC(C)OCC(=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-7(2)11-6-8(10)9(3,4)5/h7H,6H2,1-5H3
InChIKeyCMZRDLBDMWSJRT-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
CID 43799168
11,11-dimethyl-1-propan-2-yloxydodecane-2,10-dione
CID 158079491
3-(aminomethyl)-3-ethyl-1-propan-2-yloxypentan-2-one
CID 116603764
N-(3,3-dimethylbutan-2-yl)-2-propan-2-yloxyacetamide
CID 115622733
(3,3-dimethyl-2-oxobutyl) 2,2-dimethylpropanoate
CID 10035882
aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
CID 22102125
4-amino-5,5-dimethyl-1-propan-2-yloxyhexan-2-one
CID 116608413
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-propan-2-yloxyacetamide
CID 112696432
aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
CID 22102129
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
CID 79568383
(3,3-dimethyl-2-oxobutyl) carbonochloridate
CID 87424641

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-propan-2-yloxybutan-2-one?
The IUPAC name of 3,3-dimethyl-1-propan-2-yloxybutan-2-one (CID 43798828) is 3,3-dimethyl-1-propan-2-yloxybutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-propan-2-yloxybutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-propan-2-yloxybutan-2-one is CC(C)OCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-propan-2-yloxybutan-2-one?
The InChIKey is CMZRDLBDMWSJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)11-6-8(10)9(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-propan-2-yloxybutan-2-one?
3,3-dimethyl-1-propan-2-yloxybutan-2-one has a molecular weight of 158.24 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 3,3-dimethyl-1-propan-2-yloxybutan-2-one is sourced from PubChem (CID 43798828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).