3-ethoxy-1-propoxypentan-2-one

C10H20O3 — CID 116707576

IUPAC3-ethoxy-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(CC)OCC
InChIInChI=1S/C10H20O3/c1-4-7-12-8-9(11)10(5-2)13-6-3/h10H,4-8H2,1-3H3
InChIKeyPPQILUFJUYSNMM-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.80
Rot. Bonds8

About 3-ethoxy-1-propoxypentan-2-one

3-ethoxy-1-propoxypentan-2-one (PubChem CID 116707576) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-ethoxy-1-propoxypentan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-propoxypentan-2-one
PubChem CID116707576
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name3-ethoxy-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(CC)OCC
InChIInChI=1S/C10H20O3/c1-4-7-12-8-9(11)10(5-2)13-6-3/h10H,4-8H2,1-3H3
InChIKeyPPQILUFJUYSNMM-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.80
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-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
2-ethoxy-3-propoxypropanoic acid
CID 63074501
ethyl 2-chloro-3-oxo-4-propoxybutanoate
CID 137394703
3-hydroxy-4-methyl-1-propoxypentan-2-one
CID 103455114
2-ethoxyethyl 2-ethoxybutanoate
CID 88671888
2-ethoxybutanoate
CID 21321797
2-ethoxybutanoyl 2-ethoxybutanoate
CID 87083983
(4R)-4-ethoxy-2-methylhexan-3-one
CID 176614582
1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one
CID 103455690
2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
CID 134509528
1-cyclopropyl-4-ethoxyhexan-3-one
CID 116707506
2-[methyl-(2-propoxyacetyl)amino]butanoic acid
CID 107937887

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-propoxypentan-2-one?
The IUPAC name of 3-ethoxy-1-propoxypentan-2-one (CID 116707576) is 3-ethoxy-1-propoxypentan-2-one.
What is the SMILES notation for 3-ethoxy-1-propoxypentan-2-one?
The canonical SMILES for 3-ethoxy-1-propoxypentan-2-one is CCCOCC(=O)C(CC)OCC.
What is the InChIKey of 3-ethoxy-1-propoxypentan-2-one?
The InChIKey is PPQILUFJUYSNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-7-12-8-9(11)10(5-2)13-6-3/h10H,4-8H2,1-3H3.
What are the key properties of 3-ethoxy-1-propoxypentan-2-one?
3-ethoxy-1-propoxypentan-2-one has a molecular weight of 188.27 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-propoxypentan-2-one is sourced from PubChem (CID 116707576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).