3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one

C12H24O3 — CID 116709951

IUPAC3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(OCC)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-6-8-14-9-10(13)11(15-7-2)12(3,4)5/h11H,6-9H2,1-5H3
InChIKeyRHJPLPWVMCOJOK-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.43
Rot. Bonds7

About 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one

3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one (PubChem CID 116709951) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one.

Molecular Properties

Compound Name3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
PubChem CID116709951
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(OCC)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-6-8-14-9-10(13)11(15-7-2)12(3,4)5/h11H,6-9H2,1-5H3
InChIKeyRHJPLPWVMCOJOK-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.43
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

3-ethoxy-1-propoxypentan-2-one
CID 116707576
3-ethoxy-4,4-dimethylpentan-2-one
CID 83225226
3-hydroxy-4-methyl-1-propoxypentan-2-one
CID 103455114
2,2,6-trimethyl-3-propoxyheptan-4-one
CID 59143515
2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate
CID 174947748
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol
CID 116713479
ethyl 2-chloro-3-oxo-4-propoxybutanoate
CID 137394703
3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
CID 103035435
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
CID 116709844
4,5,5-trimethyl-1-propoxyhexan-2-one
CID 115783179
2-ethoxy-3-propoxypropanoic acid
CID 63074501
2-propoxyethyl 2-amino-3,3-dimethylbutanoate
CID 63687085

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one?
The IUPAC name of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one (CID 116709951) is 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one.
What is the SMILES notation for 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one?
The canonical SMILES for 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one is CCCOCC(=O)C(OCC)C(C)(C)C.
What is the InChIKey of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one?
The InChIKey is RHJPLPWVMCOJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-8-14-9-10(13)11(15-7-2)12(3,4)5/h11H,6-9H2,1-5H3.
What are the key properties of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one?
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one is sourced from PubChem (CID 116709951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).