3,4,4-trimethyl-5-oxohex-2-enoic acid

C9H14O3 — CID 26963

IUPAC3,4,4-trimethyl-5-oxohex-2-enoic acid
SMILESCC(=O)C(C)(C)C(C)=CC(=O)O
InChIInChI=1S/C9H14O3/c1-6(5-8(11)12)9(3,4)7(2)10/h5H,1-4H3,(H,11,12)
InChIKeySEWNGIZDLCBMTA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds3

About 3,4,4-trimethyl-5-oxohex-2-enoic acid

3,4,4-trimethyl-5-oxohex-2-enoic acid (PubChem CID 26963) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3,4,4-trimethyl-5-oxohex-2-enoic acid.

Molecular Properties

Compound Name3,4,4-trimethyl-5-oxohex-2-enoic acid
PubChem CID26963
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3,4,4-trimethyl-5-oxohex-2-enoic acid
SMILESCC(=O)C(C)(C)C(C)=CC(=O)O
InChIInChI=1S/C9H14O3/c1-6(5-8(11)12)9(3,4)7(2)10/h5H,1-4H3,(H,11,12)
InChIKeySEWNGIZDLCBMTA-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
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

(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid
CID 90303605
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
3,4,4-trimethylpentadec-2-enoic acid
CID 54316493
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
4-butanoyloxy-3,4-dimethylpent-2-enoic acid
CID 54542572
3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
CID 142755484
3-methyl-3-sulfanylpent-4-en-2-one
CID 142384031
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
ethene;3-methylbut-2-enoic acid
CID 157400085
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-5-oxohex-2-enoic acid?
The IUPAC name of 3,4,4-trimethyl-5-oxohex-2-enoic acid (CID 26963) is 3,4,4-trimethyl-5-oxohex-2-enoic acid.
What is the SMILES notation for 3,4,4-trimethyl-5-oxohex-2-enoic acid?
The canonical SMILES for 3,4,4-trimethyl-5-oxohex-2-enoic acid is CC(=O)C(C)(C)C(C)=CC(=O)O.
What is the InChIKey of 3,4,4-trimethyl-5-oxohex-2-enoic acid?
The InChIKey is SEWNGIZDLCBMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(5-8(11)12)9(3,4)7(2)10/h5H,1-4H3,(H,11,12).
What are the key properties of 3,4,4-trimethyl-5-oxohex-2-enoic acid?
3,4,4-trimethyl-5-oxohex-2-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-5-oxohex-2-enoic acid is sourced from PubChem (CID 26963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).