4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid

C17H19NO4 — CID 135441968

IUPAC4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
SMILESCC1(C)CC(=O)C(/C=N/Cc2ccc(C(=O)O)cc2)=C(O)C1
InChIInChI=1S/C17H19NO4/c1-17(2)7-14(19)13(15(20)8-17)10-18-9-11-3-5-12(6-4-11)16(21)22/h3-6,10,19H,7-9H2,1-2H3,(H,21,22)/b18-10+
InChIKeyFIPHVNVMSCXBJG-VCHYOVAHSA-N
MW301.34 g/mol
LogP3.16
Rot. Bonds4

About 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid

4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid (PubChem CID 135441968) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
PubChem CID135441968
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
SMILESCC1(C)CC(=O)C(/C=N/Cc2ccc(C(=O)O)cc2)=C(O)C1
InChIInChI=1S/C17H19NO4/c1-17(2)7-14(19)13(15(20)8-17)10-18-9-11-3-5-12(6-4-11)16(21)22/h3-6,10,19H,7-9H2,1-2H3,(H,21,22)/b18-10+
InChIKeyFIPHVNVMSCXBJG-VCHYOVAHSA-N
XLogP3.16
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
CID 135465739
4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid
CID 135441636
3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one
CID 136579270
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135435549
2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600
3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one
CID 135475030
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid (CID 135441968) is 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid is CC1(C)CC(=O)C(/C=N/Cc2ccc(C(=O)O)cc2)=C(O)C1.
What is the InChIKey of 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid?
The InChIKey is FIPHVNVMSCXBJG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2)7-14(19)13(15(20)8-17)10-18-9-11-3-5-12(6-4-11)16(21)22/h3-6,10,19H,7-9H2,1-2H3,(H,21,22)/b18-10+.
What are the key properties of 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid?
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid is sourced from PubChem (CID 135441968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).