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

C28H46O3S3 — CID 134871935

IUPACmethyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate
SMILESCCCCCCCCSCC1=C/C(=C(\SCCCCCCCC)SCC(=O)OC)C=C(C)C1=O
InChIInChI=1S/C28H46O3S3/c1-5-7-9-11-13-15-17-32-21-25-20-24(19-23(3)27(25)30)28(34-22-26(29)31-4)33-18-16-14-12-10-8-6-2/h19-20H,5-18,21-22H2,1-4H3/b28-24+
InChIKeyZRXPHUPYMWKTCV-ZZIIXHQDSA-N
MW526.87 g/mol
LogP8.75
Rot. Bonds20

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

methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate (PubChem CID 134871935) has the molecular formula C28H46O3S3 and a molecular weight of 526.87 g/mol. Its IUPAC name is methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate
PubChem CID134871935
Molecular FormulaC28H46O3S3
Molecular Weight526.87 g/mol
Exact Mass526.26
IUPAC Namemethyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate
SMILESCCCCCCCCSCC1=C/C(=C(\SCCCCCCCC)SCC(=O)OC)C=C(C)C1=O
InChIInChI=1S/C28H46O3S3/c1-5-7-9-11-13-15-17-32-21-25-20-24(19-23(3)27(25)30)28(34-22-26(29)31-4)33-18-16-14-12-10-8-6-2/h19-20H,5-18,21-22H2,1-4H3/b28-24+
InChIKeyZRXPHUPYMWKTCV-ZZIIXHQDSA-N
XLogP8.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-hexylsulfanylacetate
CID 12820437
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate
CID 15317066
CID 164686019
CID 164686019
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate
CID 140794744
undecylsulfanylformic acid
CID 140960974
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate
CID 72705372
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate?
The IUPAC name of methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate (CID 134871935) is methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate is CCCCCCCCSCC1=C/C(=C(\SCCCCCCCC)SCC(=O)OC)C=C(C)C1=O.
What is the InChIKey of methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate?
The InChIKey is ZRXPHUPYMWKTCV-ZZIIXHQDSA-N. The full InChI is InChI=1S/C28H46O3S3/c1-5-7-9-11-13-15-17-32-21-25-20-24(19-23(3)27(25)30)28(34-22-26(29)31-4)33-18-16-14-12-10-8-6-2/h19-20H,5-18,21-22H2,1-4H3/b28-24+.
What are the key properties of methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate?
methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate has a molecular weight of 526.87 g/mol, XLogP of 8.75, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate is sourced from PubChem (CID 134871935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).