3-chloro-4,4-diethoxybutan-2-one

C8H15ClO3 — CID 12721726

IUPAC3-chloro-4,4-diethoxybutan-2-one
SMILESCCOC(OCC)C(Cl)C(C)=O
InChIInChI=1S/C8H15ClO3/c1-4-11-8(12-5-2)7(9)6(3)10/h7-8H,4-5H2,1-3H3
InChIKeyTVNGLYDWUQQPFA-UHFFFAOYSA-N
MW194.66 g/mol
LogP1.58
Rot. Bonds6

About 3-chloro-4,4-diethoxybutan-2-one

3-chloro-4,4-diethoxybutan-2-one (PubChem CID 12721726) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is 3-chloro-4,4-diethoxybutan-2-one.

Molecular Properties

Compound Name3-chloro-4,4-diethoxybutan-2-one
PubChem CID12721726
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Name3-chloro-4,4-diethoxybutan-2-one
SMILESCCOC(OCC)C(Cl)C(C)=O
InChIInChI=1S/C8H15ClO3/c1-4-11-8(12-5-2)7(9)6(3)10/h7-8H,4-5H2,1-3H3
InChIKeyTVNGLYDWUQQPFA-UHFFFAOYSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,4-diethoxybutan-2-one?
The IUPAC name of 3-chloro-4,4-diethoxybutan-2-one (CID 12721726) is 3-chloro-4,4-diethoxybutan-2-one.
What is the SMILES notation for 3-chloro-4,4-diethoxybutan-2-one?
The canonical SMILES for 3-chloro-4,4-diethoxybutan-2-one is CCOC(OCC)C(Cl)C(C)=O.
What is the InChIKey of 3-chloro-4,4-diethoxybutan-2-one?
The InChIKey is TVNGLYDWUQQPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-4-11-8(12-5-2)7(9)6(3)10/h7-8H,4-5H2,1-3H3.
What are the key properties of 3-chloro-4,4-diethoxybutan-2-one?
3-chloro-4,4-diethoxybutan-2-one has a molecular weight of 194.66 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4-diethoxybutan-2-one is sourced from PubChem (CID 12721726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).