(E)-5,5-dimethyl-4-oxohex-2-enoic acid

C8H12O3 — CID 22102270

IUPAC(E)-5,5-dimethyl-4-oxohex-2-enoic acid
SMILESCC(C)(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C8H12O3/c1-8(2,3)6(9)4-5-7(10)11/h4-5H,1-3H3,(H,10,11)/b5-4+
InChIKeyKSSQYRKIMWTEME-SNAWJCMRSA-N
MW156.18 g/mol
LogP1.24
Rot. Bonds2

About (E)-5,5-dimethyl-4-oxohex-2-enoic acid

(E)-5,5-dimethyl-4-oxohex-2-enoic acid (PubChem CID 22102270) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (E)-5,5-dimethyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5-dimethyl-4-oxohex-2-enoic acid
PubChem CID22102270
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(E)-5,5-dimethyl-4-oxohex-2-enoic acid
SMILESCC(C)(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C8H12O3/c1-8(2,3)6(9)4-5-7(10)11/h4-5H,1-3H3,(H,10,11)/b5-4+
InChIKeyKSSQYRKIMWTEME-SNAWJCMRSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethyl-4-oxohex-2-enoic acid?
The IUPAC name of (E)-5,5-dimethyl-4-oxohex-2-enoic acid (CID 22102270) is (E)-5,5-dimethyl-4-oxohex-2-enoic acid.
What is the SMILES notation for (E)-5,5-dimethyl-4-oxohex-2-enoic acid?
The canonical SMILES for (E)-5,5-dimethyl-4-oxohex-2-enoic acid is CC(C)(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-5,5-dimethyl-4-oxohex-2-enoic acid?
The InChIKey is KSSQYRKIMWTEME-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2,3)6(9)4-5-7(10)11/h4-5H,1-3H3,(H,10,11)/b5-4+.
What are the key properties of (E)-5,5-dimethyl-4-oxohex-2-enoic acid?
(E)-5,5-dimethyl-4-oxohex-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 22102270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).