methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

C16H24O4S — CID 788395

IUPACmethyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCCC(=O)C1=C(SCC)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C16H24O4S/c1-6-8-10(17)12-11(21-7-2)9-16(3,4)13(14(12)18)15(19)20-5/h13H,6-9H2,1-5H3/t13-/m1/s1
InChIKeyBUBCOZDKXIXSCP-CYBMUJFWSA-N
MW312.43 g/mol
LogP3.15
Rot. Bonds6

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

methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 788395) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID788395
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Namemethyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCCC(=O)C1=C(SCC)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C16H24O4S/c1-6-8-10(17)12-11(21-7-2)9-16(3,4)13(14(12)18)15(19)20-5/h13H,6-9H2,1-5H3/t13-/m1/s1
InChIKeyBUBCOZDKXIXSCP-CYBMUJFWSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.15
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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Related Compounds

methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate
CID 4319384
methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 2834726
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 98133884
methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
CID 40535001
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
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 (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136856999
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl 3-butanoyl-4-[2-[(2-butanoyl-3-hydroxy-4-methoxycarbonyl-5,5-dimethylcyclohex-2-en-1-ylidene)amino]propylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135423514
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
methyl (1S)-3-butanoyl-2-hydroxy-4-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608997

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 788395) is methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is CCCC(=O)C1=C(SCC)CC(C)(C)[C@@H](C(=O)OC)C1=O.
What is the InChIKey of methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is BUBCOZDKXIXSCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24O4S/c1-6-8-10(17)12-11(21-7-2)9-16(3,4)13(14(12)18)15(19)20-5/h13H,6-9H2,1-5H3/t13-/m1/s1.
What are the key properties of methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 312.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 788395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).