6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid

C30H54O3S2 — CID 143048204

IUPAC6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid
SMILESCCCC(C)(CO)CCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1
InChIInChI=1S/C30H54O3S2/c1-5-20-30(4,23-31)22-9-7-13-25-15-11-17-27(35-25)19-18-26-16-10-14-24(34-26)12-6-8-21-29(2,3)28(32)33/h18-19,24-27,31H,5-17,20-23H2,1-4H3,(H,32,33)/b19-18-
InChIKeyRLFGZWOHQUDJNM-HNENSFHCSA-N
MW526.89 g/mol
LogP8.88
Rot. Bonds16

About 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid

6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid (PubChem CID 143048204) has the molecular formula C30H54O3S2 and a molecular weight of 526.89 g/mol. Its IUPAC name is 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid
PubChem CID143048204
Molecular FormulaC30H54O3S2
Molecular Weight526.89 g/mol
Exact Mass526.35
IUPAC Name6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid
SMILESCCCC(C)(CO)CCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1
InChIInChI=1S/C30H54O3S2/c1-5-20-30(4,23-31)22-9-7-13-25-15-11-17-27(35-25)19-18-26-16-10-14-24(34-26)12-6-8-21-29(2,3)28(32)33/h18-19,24-27,31H,5-17,20-23H2,1-4H3,(H,32,33)/b19-18-
InChIKeyRLFGZWOHQUDJNM-HNENSFHCSA-N
XLogP8.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 58.88
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-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid with MolForge

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Related Compounds

5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid
CID 20633523
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
2-methyl-2-propyldecan-1-ol
CID 66025468
2,2-dimethyldocosanoic acid
CID 23471202
6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol
CID 143048197
4-(cyclobutylamino)-2,2-dimethylbutanoic acid
CID 115221054
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol
CID 141186598
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2-methyl-2-propylpentane-1,5-diol
CID 18956838
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid (CID 143048204) is 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid is CCCC(C)(CO)CCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1.
What is the InChIKey of 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid?
The InChIKey is RLFGZWOHQUDJNM-HNENSFHCSA-N. The full InChI is InChI=1S/C30H54O3S2/c1-5-20-30(4,23-31)22-9-7-13-25-15-11-17-27(35-25)19-18-26-16-10-14-24(34-26)12-6-8-21-29(2,3)28(32)33/h18-19,24-27,31H,5-17,20-23H2,1-4H3,(H,32,33)/b19-18-.
What are the key properties of 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid?
6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid has a molecular weight of 526.89 g/mol, XLogP of 8.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 143048204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).