6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol

C28H52O4S2 — CID 142135553

IUPAC6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol
SMILESCCCC(C)(CO)CCCCC1CCC(/C=C\C2CCC(CCCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C28H52O4S2/c1-5-18-28(4,22-30)20-9-7-11-24-13-15-26(34(24)32)17-16-25-14-12-23(33(25)31)10-6-8-19-27(2,3)21-29/h16-17,23-26,29-30H,5-15,18-22H2,1-4H3/b17-16-
InChIKeyLGHRSYFGFOUIEC-MSUUIHNZSA-N
MW516.85 g/mol
LogP6.04
Rot. Bonds16

About 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol

6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol (PubChem CID 142135553) has the molecular formula C28H52O4S2 and a molecular weight of 516.85 g/mol. Its IUPAC name is 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol.

Molecular Properties

Compound Name6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol
PubChem CID142135553
Molecular FormulaC28H52O4S2
Molecular Weight516.85 g/mol
Exact Mass516.33
IUPAC Name6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol
SMILESCCCC(C)(CO)CCCCC1CCC(/C=C\C2CCC(CCCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C28H52O4S2/c1-5-18-28(4,22-30)20-9-7-11-24-13-15-26(34(24)32)17-16-25-14-12-23(33(25)31)10-6-8-19-27(2,3)21-29/h16-17,23-26,29-30H,5-15,18-22H2,1-4H3/b17-16-
InChIKeyLGHRSYFGFOUIEC-MSUUIHNZSA-N
XLogP6.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-propyldecan-1-ol
CID 66025468
6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid
CID 143048204
2-methyl-2-propylpentane-1,5-diol
CID 18956838
2-methyl-2-octyltridecan-1-ol
CID 138517447
2-dodecyl-2-methylhexadecan-1-ol
CID 138503707
2,2-dimethyldecan-1-ol
CID 520069
2-methyl-2-pentylnonan-1-ol
CID 138503898
5-ethoxy-2-methyl-2-propylpentan-1-ol
CID 66026142
2-methyl-5-methylsulfonyl-2-propylpentan-1-ol
CID 66025452
2-(5,5-dimethylhexyl)-6-[(Z)-2-[2-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)cyclohexyl]ethenyl]cyclohexan-1-ol
CID 67518628
2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol
CID 130308391
2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one
CID 141053007

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol?
The IUPAC name of 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol (CID 142135553) is 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol.
What is the SMILES notation for 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol?
The canonical SMILES for 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol is CCCC(C)(CO)CCCCC1CCC(/C=C\C2CCC(CCCCC(C)(C)CO)S2=O)S1=O.
What is the InChIKey of 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol?
The InChIKey is LGHRSYFGFOUIEC-MSUUIHNZSA-N. The full InChI is InChI=1S/C28H52O4S2/c1-5-18-28(4,22-30)20-9-7-11-24-13-15-26(34(24)32)17-16-25-14-12-23(33(25)31)10-6-8-19-27(2,3)21-29/h16-17,23-26,29-30H,5-15,18-22H2,1-4H3/b17-16-.
What are the key properties of 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol?
6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol has a molecular weight of 516.85 g/mol, XLogP of 6.04, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(Z)-2-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]ethenyl]-1-oxothiolan-2-yl]-2-methyl-2-propylhexan-1-ol is sourced from PubChem (CID 142135553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).