(5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate

C28H42O2S — CID 100927274

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate
SMILESC=CC(C)(CCC=C(C)C)C(Sc1ccccc1)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C28H42O2S/c1-8-28(7,18-12-13-20(2)3)26(31-23-14-10-9-11-15-23)27(29)30-25-19-22(6)16-17-24(25)21(4)5/h8-11,13-15,21-22,24-26H,1,12,16-19H2,2-7H3
InChIKeyOGYZKCROGZANOR-UHFFFAOYSA-N
MW442.71 g/mol
LogP8.09
Rot. Bonds10

About (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate

(5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate (PubChem CID 100927274) has the molecular formula C28H42O2S and a molecular weight of 442.71 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate
PubChem CID100927274
Molecular FormulaC28H42O2S
Molecular Weight442.71 g/mol
Exact Mass442.29
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate
SMILESC=CC(C)(CCC=C(C)C)C(Sc1ccccc1)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C28H42O2S/c1-8-28(7,18-12-13-20(2)3)26(31-23-14-10-9-11-15-23)27(29)30-25-19-22(6)16-17-24(25)21(4)5/h8-11,13-15,21-22,24-26H,1,12,16-19H2,2-7H3
InChIKeyOGYZKCROGZANOR-UHFFFAOYSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44387118
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188956
NO Data IN this field
CID 6711510
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925437
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925438
3-(((3-Fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554871
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59265355
Ethyl 2-{[(4-fluorophenyl)sulfanyl]-methyl}-5-methylcyclohexanecarboxylate
CID 86596146
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate
CID 6552774
[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10883520

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate (CID 100927274) is (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate is C=CC(C)(CCC=C(C)C)C(Sc1ccccc1)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate?
The InChIKey is OGYZKCROGZANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S/c1-8-28(7,18-12-13-20(2)3)26(31-23-14-10-9-11-15-23)27(29)30-25-19-22(6)16-17-24(25)21(4)5/h8-11,13-15,21-22,24-26H,1,12,16-19H2,2-7H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate has a molecular weight of 442.71 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate is sourced from PubChem (CID 100927274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).