4-ethoxy-4-oxobutanoic acid;hexane

C12H24O4 — CID 87078954

IUPAC4-ethoxy-4-oxobutanoic acid;hexane
SMILESCCCCCC.CCOC(=O)CCC(=O)O
InChIInChI=1S/C6H10O4.C6H14/c1-2-10-6(9)4-3-5(7)8;1-3-5-6-4-2/h2-4H2,1H3,(H,7,8);3-6H2,1-2H3
InChIKeyQWXHPFXCOREISG-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.00
Rot. Bonds7

About 4-ethoxy-4-oxobutanoic acid;hexane

4-ethoxy-4-oxobutanoic acid;hexane (PubChem CID 87078954) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-ethoxy-4-oxobutanoic acid;hexane.

Molecular Properties

Compound Name4-ethoxy-4-oxobutanoic acid;hexane
PubChem CID87078954
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name4-ethoxy-4-oxobutanoic acid;hexane
SMILESCCCCCC.CCOC(=O)CCC(=O)O
InChIInChI=1S/C6H10O4.C6H14/c1-2-10-6(9)4-3-5(7)8;1-3-5-6-4-2/h2-4H2,1H3,(H,7,8);3-6H2,1-2H3
InChIKeyQWXHPFXCOREISG-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl octanoate;octanoic acid
CID 18625122
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;nickel(2+)
CID 162067155
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;titanium
CID 87406037
CID 87572227
CID 87572227
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;gallane
CID 174708288

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxobutanoic acid;hexane?
The IUPAC name of 4-ethoxy-4-oxobutanoic acid;hexane (CID 87078954) is 4-ethoxy-4-oxobutanoic acid;hexane.
What is the SMILES notation for 4-ethoxy-4-oxobutanoic acid;hexane?
The canonical SMILES for 4-ethoxy-4-oxobutanoic acid;hexane is CCCCCC.CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-ethoxy-4-oxobutanoic acid;hexane?
The InChIKey is QWXHPFXCOREISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H14/c1-2-10-6(9)4-3-5(7)8;1-3-5-6-4-2/h2-4H2,1H3,(H,7,8);3-6H2,1-2H3.
What are the key properties of 4-ethoxy-4-oxobutanoic acid;hexane?
4-ethoxy-4-oxobutanoic acid;hexane has a molecular weight of 232.32 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxobutanoic acid;hexane is sourced from PubChem (CID 87078954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).