methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate

C21H27NO4 — CID 2834726

IUPACmethyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C21H27NO4/c1-6-10-16(23)17-15(22(4)14-11-8-7-9-12-14)13-21(2,3)18(19(17)24)20(25)26-5/h7-9,11-12,18H,6,10,13H2,1-5H3
InChIKeySRSDGAYLPAGFRJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.53
Rot. Bonds6

About methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate

methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 2834726) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID2834726
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C21H27NO4/c1-6-10-16(23)17-15(22(4)14-11-8-7-9-12-14)13-21(2,3)18(19(17)24)20(25)26-5/h7-9,11-12,18H,6,10,13H2,1-5H3
InChIKeySRSDGAYLPAGFRJ-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate (CID 2834726) is methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate is CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)C(C(=O)OC)C1=O.
What is the InChIKey of methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is SRSDGAYLPAGFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-6-10-16(23)17-15(22(4)14-11-8-7-9-12-14)13-21(2,3)18(19(17)24)20(25)26-5/h7-9,11-12,18H,6,10,13H2,1-5H3.
What are the key properties of methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 2834726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).