10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate

C31H54O3S — CID 21438768

IUPAC10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate
SMILESCCCC(C)(C)c1cc(CCCCCCCCCCOC(=O)CCS)cc(C(C)(C)CCC)c1O
InChIInChI=1S/C31H54O3S/c1-7-19-30(3,4)26-23-25(24-27(29(26)33)31(5,6)20-8-2)17-15-13-11-9-10-12-14-16-21-34-28(32)18-22-35/h23-24,33,35H,7-22H2,1-6H3
InChIKeyXEWNLLUZTFEKKF-UHFFFAOYSA-N
MW506.84 g/mol
LogP9.07
Rot. Bonds19

About 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate

10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate (PubChem CID 21438768) has the molecular formula C31H54O3S and a molecular weight of 506.84 g/mol. Its IUPAC name is 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate
PubChem CID21438768
Molecular FormulaC31H54O3S
Molecular Weight506.84 g/mol
Exact Mass506.38
IUPAC Name10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate
SMILESCCCC(C)(C)c1cc(CCCCCCCCCCOC(=O)CCS)cc(C(C)(C)CCC)c1O
InChIInChI=1S/C31H54O3S/c1-7-19-30(3,4)26-23-25(24-27(29(26)33)31(5,6)20-8-2)17-15-13-11-9-10-12-14-16-21-34-28(32)18-22-35/h23-24,33,35H,7-22H2,1-6H3
InChIKeyXEWNLLUZTFEKKF-UHFFFAOYSA-N
XLogP9.07
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053

Frequently Asked Questions

What is the IUPAC name of 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate?
The IUPAC name of 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate (CID 21438768) is 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate.
What is the SMILES notation for 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate?
The canonical SMILES for 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate is CCCC(C)(C)c1cc(CCCCCCCCCCOC(=O)CCS)cc(C(C)(C)CCC)c1O.
What is the InChIKey of 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate?
The InChIKey is XEWNLLUZTFEKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3S/c1-7-19-30(3,4)26-23-25(24-27(29(26)33)31(5,6)20-8-2)17-15-13-11-9-10-12-14-16-21-34-28(32)18-22-35/h23-24,33,35H,7-22H2,1-6H3.
What are the key properties of 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate?
10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate has a molecular weight of 506.84 g/mol, XLogP of 9.07, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate is sourced from PubChem (CID 21438768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).