3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid

C19H28O5S — CID 150886598

IUPAC3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1COC(=O)CCSCCC(=O)O
InChIInChI=1S/C19H28O5S/c1-12-10-15(19(3,4)5)18(23)13(2)14(12)11-24-17(22)7-9-25-8-6-16(20)21/h10,23H,6-9,11H2,1-5H3,(H,20,21)
InChIKeyKXDHLROPFSLGDN-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.95
Rot. Bonds8

About 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid

3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 150886598) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
PubChem CID150886598
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1COC(=O)CCSCCC(=O)O
InChIInChI=1S/C19H28O5S/c1-12-10-15(19(3,4)5)18(23)13(2)14(12)11-24-17(22)7-9-25-8-6-16(20)21/h10,23H,6-9,11H2,1-5H3,(H,20,21)
InChIKeyKXDHLROPFSLGDN-UHFFFAOYSA-N
XLogP3.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate
CID 139881074
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid
CID 22019963
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
CID 19695108
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
CID 14573012
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid (CID 150886598) is 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid is Cc1cc(C(C)(C)C)c(O)c(C)c1COC(=O)CCSCCC(=O)O.
What is the InChIKey of 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is KXDHLROPFSLGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c1-12-10-15(19(3,4)5)18(23)13(2)14(12)11-24-17(22)7-9-25-8-6-16(20)21/h10,23H,6-9,11H2,1-5H3,(H,20,21).
What are the key properties of 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid?
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 368.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 150886598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).