6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid

C20H31NO6 — CID 7426928

IUPAC6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
SMILESCCCC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N\CCCCCC(=O)O
InChIInChI=1S/C20H31NO6/c1-5-9-14(22)16-13(21-11-8-6-7-10-15(23)24)12-20(2,3)17(18(16)25)19(26)27-4/h16-17H,5-12H2,1-4H3,(H,23,24)/b21-13+/t16-,17-/m1/s1
InChIKeyMUXONQVZSASTJA-MCVCKHRISA-N
MW381.47 g/mol
LogP2.85
Rot. Bonds10

About 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid

6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid (PubChem CID 7426928) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
PubChem CID7426928
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
SMILESCCCC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N\CCCCCC(=O)O
InChIInChI=1S/C20H31NO6/c1-5-9-14(22)16-13(21-11-8-6-7-10-15(23)24)12-20(2,3)17(18(16)25)19(26)27-4/h16-17H,5-12H2,1-4H3,(H,23,24)/b21-13+/t16-,17-/m1/s1
InChIKeyMUXONQVZSASTJA-MCVCKHRISA-N
XLogP2.85
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 7307937
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035
methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
CID 7335067
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857
methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136815668
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
CID 136696914
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 98133884
methyl (1S)-3-(butyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136780612

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The IUPAC name of 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid (CID 7426928) is 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The canonical SMILES for 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid is CCCC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N\CCCCCC(=O)O.
What is the InChIKey of 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The InChIKey is MUXONQVZSASTJA-MCVCKHRISA-N. The full InChI is InChI=1S/C20H31NO6/c1-5-9-14(22)16-13(21-11-8-6-7-10-15(23)24)12-20(2,3)17(18(16)25)19(26)27-4/h16-17H,5-12H2,1-4H3,(H,23,24)/b21-13+/t16-,17-/m1/s1.
What are the key properties of 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid has a molecular weight of 381.47 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid is sourced from PubChem (CID 7426928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).