methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate

C24H27NO4 — CID 135528349

IUPACmethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc2ccccc2c1
InChIInChI=1S/C24H27NO4/c1-5-8-19(26)20-18(14-24(2,3)21(22(20)27)23(28)29-4)25-17-12-11-15-9-6-7-10-16(15)13-17/h6-7,9-13,21,27H,5,8,14H2,1-4H3/b25-18+
InChIKeyQVUGTXXCNQTSNF-XIEYBQDHSA-N
MW393.48 g/mol
LogP5.31
Rot. Bonds5

About methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate (PubChem CID 135528349) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate
PubChem CID135528349
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc2ccccc2c1
InChIInChI=1S/C24H27NO4/c1-5-8-19(26)20-18(14-24(2,3)21(22(20)27)23(28)29-4)25-17-12-11-15-9-6-7-10-16(15)13-17/h6-7,9-13,21,27H,5,8,14H2,1-4H3/b25-18+
InChIKeyQVUGTXXCNQTSNF-XIEYBQDHSA-N
XLogP5.31
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1S)-3-butanoyl-2-hydroxy-4-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608997
methyl 3-butanoyl-4-(3,4-dimethylphenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135423521
methyl (1R)-3-butanoyl-2-hydroxy-4-(2-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135856647
methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136856999
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035
methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857021
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
2-[1-[(3R)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]butylideneamino]acetic acid
CID 136696914
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135459022

Frequently Asked Questions

What is the IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate (CID 135528349) is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc2ccccc2c1.
What is the InChIKey of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate?
The InChIKey is QVUGTXXCNQTSNF-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H27NO4/c1-5-8-19(26)20-18(14-24(2,3)21(22(20)27)23(28)29-4)25-17-12-11-15-9-6-7-10-16(15)13-17/h6-7,9-13,21,27H,5,8,14H2,1-4H3/b25-18+.
What are the key properties of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135528349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).