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

C11H18O3 — CID 118670942

IUPAC2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
SMILESC=C(C)C(=O)C(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-7(2)8(12)10(3,4)11(5,6)9(13)14/h1H2,2-6H3,(H,13,14)
InChIKeyDWGJZCRMQPRUCK-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.27
Rot. Bonds4

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

2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid (PubChem CID 118670942) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
PubChem CID118670942
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
SMILESC=C(C)C(=O)C(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-7(2)8(12)10(3,4)11(5,6)9(13)14/h1H2,2-6H3,(H,13,14)
InChIKeyDWGJZCRMQPRUCK-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.27
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

1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
3-amino-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)butanoic acid
CID 87528916
2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
CID 115780896
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
CID 131883821
CID 131883821
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
The IUPAC name of 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid (CID 118670942) is 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid.
What is the SMILES notation for 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
The canonical SMILES for 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid is C=C(C)C(=O)C(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
The InChIKey is DWGJZCRMQPRUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)8(12)10(3,4)11(5,6)9(13)14/h1H2,2-6H3,(H,13,14).
What are the key properties of 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid is sourced from PubChem (CID 118670942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).