methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate

C17H26O4S — CID 4319384

IUPACmethyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate
SMILESCCCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C17H26O4S/c1-6-8-9-11(18)13-12(22-7-2)10-17(3,4)14(15(13)19)16(20)21-5/h14H,6-10H2,1-5H3
InChIKeyUZAMWZXVECQLBF-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.54
Rot. Bonds7

About methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate

methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate (PubChem CID 4319384) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate
PubChem CID4319384
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate
SMILESCCCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C17H26O4S/c1-6-8-9-11(18)13-12(22-7-2)10-17(3,4)14(15(13)19)16(20)21-5/h14H,6-10H2,1-5H3
InChIKeyUZAMWZXVECQLBF-UHFFFAOYSA-N
XLogP3.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.54
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'}

Analyze methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 788395
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 98133884
methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 2834726
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035
methyl (1S)-3-[C-butyl-N-(2-hydroxyethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136828965
methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
CID 40535001
methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136719835
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
methyl (1S)-3-(butyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136780612
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate (CID 4319384) is methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate is CCCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O.
What is the InChIKey of methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate?
The InChIKey is UZAMWZXVECQLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-6-8-9-11(18)13-12(22-7-2)10-17(3,4)14(15(13)19)16(20)21-5/h14H,6-10H2,1-5H3.
What are the key properties of methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate?
methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate has a molecular weight of 326.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4319384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).