4-acetyl-4-ethoxycarbonyloctanoic acid

C13H22O5 — CID 12823714

IUPAC4-acetyl-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-6-8-13(10(3)14,9-7-11(15)16)12(17)18-5-2/h4-9H2,1-3H3,(H,15,16)
InChIKeySAIQWBZFMUGYED-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.18
Rot. Bonds9

About 4-acetyl-4-ethoxycarbonyloctanoic acid

4-acetyl-4-ethoxycarbonyloctanoic acid (PubChem CID 12823714) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-acetyl-4-ethoxycarbonyloctanoic acid.

Molecular Properties

Compound Name4-acetyl-4-ethoxycarbonyloctanoic acid
PubChem CID12823714
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name4-acetyl-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-6-8-13(10(3)14,9-7-11(15)16)12(17)18-5-2/h4-9H2,1-3H3,(H,15,16)
InChIKeySAIQWBZFMUGYED-UHFFFAOYSA-N
XLogP2.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 134314067
triethyl nonane-1,5,5-tricarboxylate
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4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid
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1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 59379790
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
ethyl 2-hydroxy-2-methylpropanoate;pentanoic acid
CID 174950765
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-ethoxycarbonyloctanoic acid?
The IUPAC name of 4-acetyl-4-ethoxycarbonyloctanoic acid (CID 12823714) is 4-acetyl-4-ethoxycarbonyloctanoic acid.
What is the SMILES notation for 4-acetyl-4-ethoxycarbonyloctanoic acid?
The canonical SMILES for 4-acetyl-4-ethoxycarbonyloctanoic acid is CCCCC(CCC(=O)O)(C(C)=O)C(=O)OCC.
What is the InChIKey of 4-acetyl-4-ethoxycarbonyloctanoic acid?
The InChIKey is SAIQWBZFMUGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-6-8-13(10(3)14,9-7-11(15)16)12(17)18-5-2/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 4-acetyl-4-ethoxycarbonyloctanoic acid?
4-acetyl-4-ethoxycarbonyloctanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-ethoxycarbonyloctanoic acid is sourced from PubChem (CID 12823714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).