4-octan-4-yloxy-2,3,4-trioxobutanoic acid

C12H18O6 — CID 90415246

IUPAC4-octan-4-yloxy-2,3,4-trioxobutanoic acid
SMILESCCCCC(CCC)OC(=O)C(=O)C(=O)C(=O)O
InChIInChI=1S/C12H18O6/c1-3-5-7-8(6-4-2)18-12(17)10(14)9(13)11(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyQDVLWYXASJLXNM-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.11
Rot. Bonds9

About 4-octan-4-yloxy-2,3,4-trioxobutanoic acid

4-octan-4-yloxy-2,3,4-trioxobutanoic acid (PubChem CID 90415246) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-octan-4-yloxy-2,3,4-trioxobutanoic acid.

Molecular Properties

Compound Name4-octan-4-yloxy-2,3,4-trioxobutanoic acid
PubChem CID90415246
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name4-octan-4-yloxy-2,3,4-trioxobutanoic acid
SMILESCCCCC(CCC)OC(=O)C(=O)C(=O)C(=O)O
InChIInChI=1S/C12H18O6/c1-3-5-7-8(6-4-2)18-12(17)10(14)9(13)11(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyQDVLWYXASJLXNM-UHFFFAOYSA-N
XLogP1.11
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
5-decan-5-yloxy-2,4,5-trioxopentanoic acid
CID 90415371
nonadecan-4-yl hydrogen carbonate
CID 87300318
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
acetic acid;4-octan-4-yloxyoctane
CID 175036803
dioctan-4-yl decanedioate
CID 89406892
3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
CID 87216628
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
octan-4-yl octadecanoate
CID 57168711
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
undecan-5-yl 2-methylprop-2-enoate
CID 87158130

Frequently Asked Questions

What is the IUPAC name of 4-octan-4-yloxy-2,3,4-trioxobutanoic acid?
The IUPAC name of 4-octan-4-yloxy-2,3,4-trioxobutanoic acid (CID 90415246) is 4-octan-4-yloxy-2,3,4-trioxobutanoic acid.
What is the SMILES notation for 4-octan-4-yloxy-2,3,4-trioxobutanoic acid?
The canonical SMILES for 4-octan-4-yloxy-2,3,4-trioxobutanoic acid is CCCCC(CCC)OC(=O)C(=O)C(=O)C(=O)O.
What is the InChIKey of 4-octan-4-yloxy-2,3,4-trioxobutanoic acid?
The InChIKey is QDVLWYXASJLXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-5-7-8(6-4-2)18-12(17)10(14)9(13)11(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-octan-4-yloxy-2,3,4-trioxobutanoic acid?
4-octan-4-yloxy-2,3,4-trioxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octan-4-yloxy-2,3,4-trioxobutanoic acid is sourced from PubChem (CID 90415246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).