4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid

C11H14O5 — CID 14371511

IUPAC4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCC(C)C(O)=C1C(=O)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H14O5/c1-5(2)10(14)9-7(12)3-6(11(15)16)4-8(9)13/h5-6,14H,3-4H2,1-2H3,(H,15,16)/b10-9-
InChIKeyPUWVSQHCGJNGLI-KTKRTIGZSA-N
MW226.23 g/mol
LogP1.09
Rot. Bonds2

About 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid

4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid (PubChem CID 14371511) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid
PubChem CID14371511
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCC(C)C(O)=C1C(=O)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H14O5/c1-5(2)10(14)9-7(12)3-6(11(15)16)4-8(9)13/h5-6,14H,3-4H2,1-2H3,(H,15,16)/b10-9-
InChIKeyPUWVSQHCGJNGLI-KTKRTIGZSA-N
XLogP1.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxy-2-methylpropylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 12709011
2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid
CID 69106179
3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
CID 13053305
4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
CID 10559787
4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
CID 70400004
1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 147481828
5-oxo-1-(1-propan-2-ylcyclopropyl)pyrrolidine-3-carboxylic acid
CID 83703177
1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
CID 4777950
7-methyl-4-oxo-1,2,3,9-tetrahydrocarbazole-2-carboxylic acid
CID 84630729
3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 19845487
ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane
CID 144582200
3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 169447527

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid (CID 14371511) is 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid is CC(C)C(O)=C1C(=O)CC(C(=O)O)CC1=O.
What is the InChIKey of 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid?
The InChIKey is PUWVSQHCGJNGLI-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H14O5/c1-5(2)10(14)9-7(12)3-6(11(15)16)4-8(9)13/h5-6,14H,3-4H2,1-2H3,(H,15,16)/b10-9-.
What are the key properties of 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid?
4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 14371511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).