6-methyl-4,5-dioxoheptanoic acid

C8H12O4 — CID 13213549

IUPAC6-methyl-4,5-dioxoheptanoic acid
SMILESCC(C)C(=O)C(=O)CCC(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)8(12)6(9)3-4-7(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyXHQMQWTXRXEDIX-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.65
Rot. Bonds5

About 6-methyl-4,5-dioxoheptanoic acid

6-methyl-4,5-dioxoheptanoic acid (PubChem CID 13213549) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 6-methyl-4,5-dioxoheptanoic acid.

Molecular Properties

Compound Name6-methyl-4,5-dioxoheptanoic acid
PubChem CID13213549
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name6-methyl-4,5-dioxoheptanoic acid
SMILESCC(C)C(=O)C(=O)CCC(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)8(12)6(9)3-4-7(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyXHQMQWTXRXEDIX-UHFFFAOYSA-N
XLogP0.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;2-oxopentanedioic acid
CID 87572846
azane;butanedioic acid;methanol
CID 131741728
bis(butanedioic acid);carbonic acid
CID 159577506
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
trisodium;butanedioic acid
CID 175698490
azane;butanedioic acid
CID 87070561
CID 87242342
CID 87242342
lanthanum;2-oxopentanedioic acid
CID 174979483
2-oxopentanedioic acid;propanoic acid
CID 159621051
butanoic acid;2-methylpropanoic acid
CID 87150327
butanedioic acid;1-(dimethylamino)ethanol
CID 87203618

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,5-dioxoheptanoic acid?
The IUPAC name of 6-methyl-4,5-dioxoheptanoic acid (CID 13213549) is 6-methyl-4,5-dioxoheptanoic acid.
What is the SMILES notation for 6-methyl-4,5-dioxoheptanoic acid?
The canonical SMILES for 6-methyl-4,5-dioxoheptanoic acid is CC(C)C(=O)C(=O)CCC(=O)O.
What is the InChIKey of 6-methyl-4,5-dioxoheptanoic acid?
The InChIKey is XHQMQWTXRXEDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)8(12)6(9)3-4-7(10)11/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 6-methyl-4,5-dioxoheptanoic acid?
6-methyl-4,5-dioxoheptanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5-dioxoheptanoic acid is sourced from PubChem (CID 13213549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).