methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate

C23H36O3S2 — CID 134871904

IUPACmethyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
SMILESCCCCCCCCS/C(SCC(=O)OC)=C1/C=C(C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C23H36O3S2/c1-7-8-9-10-11-12-13-27-22(28-16-20(24)26-6)18-14-17(2)21(25)19(15-18)23(3,4)5/h14-15H,7-13,16H2,1-6H3/b22-18+
InChIKeyJWJKQUNWMPZIQX-RELWKKBWSA-N
MW424.67 g/mol
LogP6.70
Rot. Bonds11

About methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate

methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate (PubChem CID 134871904) has the molecular formula C23H36O3S2 and a molecular weight of 424.67 g/mol. Its IUPAC name is methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
PubChem CID134871904
Molecular FormulaC23H36O3S2
Molecular Weight424.67 g/mol
Exact Mass424.21
IUPAC Namemethyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
SMILESCCCCCCCCS/C(SCC(=O)OC)=C1/C=C(C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C23H36O3S2/c1-7-8-9-10-11-12-13-27-22(28-16-20(24)26-6)18-14-17(2)21(25)19(15-18)23(3,4)5/h14-15H,7-13,16H2,1-6H3/b22-18+
InChIKeyJWJKQUNWMPZIQX-RELWKKBWSA-N
XLogP6.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

4-[Bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 11005697
Methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
CID 15193189
4-[Bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 15193190
methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate
CID 134871935
methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(1-methoxy-1-oxopropan-2-yl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate
CID 146341443
methyl 3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-methoxy-3-oxopropyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylpropanoate
CID 146341450
methyl 2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate
CID 146341520
Methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate
CID 153399560
2,6-Ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one
CID 11142997

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
The IUPAC name of methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate (CID 134871904) is methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate is CCCCCCCCS/C(SCC(=O)OC)=C1/C=C(C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
The InChIKey is JWJKQUNWMPZIQX-RELWKKBWSA-N. The full InChI is InChI=1S/C23H36O3S2/c1-7-8-9-10-11-12-13-27-22(28-16-20(24)26-6)18-14-17(2)21(25)19(15-18)23(3,4)5/h14-15H,7-13,16H2,1-6H3/b22-18+.
What are the key properties of methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate?
methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate has a molecular weight of 424.67 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate is sourced from PubChem (CID 134871904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).