6-methyl-4-oxohept-5-enoic acid

C8H12O3 — CID 54106294

IUPAC6-methyl-4-oxohept-5-enoic acid
SMILESCC(C)=CC(=O)CCC(=O)O
InChIInChI=1S/C8H12O3/c1-6(2)5-7(9)3-4-8(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyNDZLMNNKVFNTQV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.39
Rot. Bonds4

About 6-methyl-4-oxohept-5-enoic acid

6-methyl-4-oxohept-5-enoic acid (PubChem CID 54106294) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 6-methyl-4-oxohept-5-enoic acid.

Molecular Properties

Compound Name6-methyl-4-oxohept-5-enoic acid
PubChem CID54106294
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name6-methyl-4-oxohept-5-enoic acid
SMILESCC(C)=CC(=O)CCC(=O)O
InChIInChI=1S/C8H12O3/c1-6(2)5-7(9)3-4-8(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyNDZLMNNKVFNTQV-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-oxohex-4-enoic acid
CID 55300191
2-methyloct-2-en-4-one
CID 29838
N-ethyl-6-methyl-4-oxohept-5-enamide
CID 90339098
7-amino-2-methylhept-2-en-4-one
CID 116553411
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
4-(2-methylprop-1-enoxy)-4-oxobutanoic acid
CID 22402790
(2E,4E)-2,4-dihydroxy-6-oxonona-2,4-dienedioic acid
CID 155902964
(E)-4-oxohept-5-enoic acid
CID 58441679
3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326154
acetamide;butanedioic acid
CID 175267619
azane;butanedioic acid;methanol
CID 131741728
2-methyl-7-methylsulfonylhept-2-en-4-one
CID 103455452

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxohept-5-enoic acid?
The IUPAC name of 6-methyl-4-oxohept-5-enoic acid (CID 54106294) is 6-methyl-4-oxohept-5-enoic acid.
What is the SMILES notation for 6-methyl-4-oxohept-5-enoic acid?
The canonical SMILES for 6-methyl-4-oxohept-5-enoic acid is CC(C)=CC(=O)CCC(=O)O.
What is the InChIKey of 6-methyl-4-oxohept-5-enoic acid?
The InChIKey is NDZLMNNKVFNTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(2)5-7(9)3-4-8(10)11/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 6-methyl-4-oxohept-5-enoic acid?
6-methyl-4-oxohept-5-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxohept-5-enoic acid is sourced from PubChem (CID 54106294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).