2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid

C16H23NO6 — CID 136696914

IUPAC2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
SMILESCCC/C(=N\CC(=O)O)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C16H23NO6/c1-5-6-9(17-8-11(19)20)12-10(18)7-16(2,3)13(14(12)21)15(22)23-4/h13,21H,5-8H2,1-4H3,(H,19,20)/b17-9+/t13-/m1/s1
InChIKeyDYAIATPNXTYADT-LFMVTYOGSA-N
MW325.36 g/mol
LogP1.91
Rot. Bonds6

About 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid

2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid (PubChem CID 136696914) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
PubChem CID136696914
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
SMILESCCC/C(=N\CC(=O)O)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C16H23NO6/c1-5-6-9(17-8-11(19)20)12-10(18)7-16(2,3)13(14(12)21)15(22)23-4/h13,21H,5-8H2,1-4H3,(H,19,20)/b17-9+/t13-/m1/s1
InChIKeyDYAIATPNXTYADT-LFMVTYOGSA-N
XLogP1.91
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
methyl (1S)-3-[C-butyl-N-(2-hydroxyethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136828965
methyl (1R)-3-(N-ethoxy-C-ethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135909127
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070
methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135459022
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136719835
methyl 3-ethanimidoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135441070
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid?
The IUPAC name of 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid (CID 136696914) is 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid.
What is the SMILES notation for 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid?
The canonical SMILES for 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid is CCC/C(=N\CC(=O)O)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid?
The InChIKey is DYAIATPNXTYADT-LFMVTYOGSA-N. The full InChI is InChI=1S/C16H23NO6/c1-5-6-9(17-8-11(19)20)12-10(18)7-16(2,3)13(14(12)21)15(22)23-4/h13,21H,5-8H2,1-4H3,(H,19,20)/b17-9+/t13-/m1/s1.
What are the key properties of 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid?
2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid has a molecular weight of 325.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid is sourced from PubChem (CID 136696914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).