3-ethoxy-4,4-dimethylpentan-2-one

C9H18O2 — CID 83225226

IUPAC3-ethoxy-4,4-dimethylpentan-2-one
SMILESCCOC(C(C)=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-6-11-8(7(2)10)9(3,4)5/h8H,6H2,1-5H3
InChIKeyPWPVZJPDANNMRV-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds3

About 3-ethoxy-4,4-dimethylpentan-2-one

3-ethoxy-4,4-dimethylpentan-2-one (PubChem CID 83225226) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-ethoxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name3-ethoxy-4,4-dimethylpentan-2-one
PubChem CID83225226
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-ethoxy-4,4-dimethylpentan-2-one
SMILESCCOC(C(C)=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-6-11-8(7(2)10)9(3,4)5/h8H,6H2,1-5H3
InChIKeyPWPVZJPDANNMRV-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-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
CID 116709844
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
CID 103035435
2-ethoxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116710014
3-dimethylsilyloxy-4,4-dimethylpentan-2-one
CID 173030101
1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710029
2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate
CID 174947748
2-ethoxy-3,3-dimethyl-N'-propylbutanimidamide
CID 116732335
3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 116709921
1-(2,6-difluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 114931445
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
3-chloro-4,4-diethoxybutan-2-one
CID 12721726

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-dimethylpentan-2-one?
The IUPAC name of 3-ethoxy-4,4-dimethylpentan-2-one (CID 83225226) is 3-ethoxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 3-ethoxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 3-ethoxy-4,4-dimethylpentan-2-one is CCOC(C(C)=O)C(C)(C)C.
What is the InChIKey of 3-ethoxy-4,4-dimethylpentan-2-one?
The InChIKey is PWPVZJPDANNMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6-11-8(7(2)10)9(3,4)5/h8H,6H2,1-5H3.
What are the key properties of 3-ethoxy-4,4-dimethylpentan-2-one?
3-ethoxy-4,4-dimethylpentan-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-ethoxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 83225226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).