4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol

C16H26O5 — CID 174372134

IUPAC4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
SMILESCC(C)(C)c1cc(CCCC(=O)O)ccc1O.OCCO
InChIInChI=1S/C14H20O3.C2H6O2/c1-14(2,3)11-9-10(7-8-12(11)15)5-4-6-13(16)17;3-1-2-4/h7-9,15H,4-6H2,1-3H3,(H,16,17);3-4H,1-2H2
InChIKeyCVCBCRALPLODJH-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.07
Rot. Bonds5

About 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol

4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol (PubChem CID 174372134) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
PubChem CID174372134
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
SMILESCC(C)(C)c1cc(CCCC(=O)O)ccc1O.OCCO
InChIInChI=1S/C14H20O3.C2H6O2/c1-14(2,3)11-9-10(7-8-12(11)15)5-4-6-13(16)17;3-1-2-4/h7-9,15H,4-6H2,1-3H3,(H,16,17);3-4H,1-2H2
InChIKeyCVCBCRALPLODJH-UHFFFAOYSA-N
XLogP2.07
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
2-tert-butyl-4-pentylphenol
CID 19933254
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid
CID 173394022
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
2-tert-butyl-4-(3-methylsulfanylpropyl)phenol
CID 130368676
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid
CID 154452580
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
4-(4-tert-butylisoquinolin-7-yl)butanoic acid
CID 117431420
4-(3-hydroxypropyl)-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 22734658
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol?
The IUPAC name of 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol (CID 174372134) is 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol.
What is the SMILES notation for 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol?
The canonical SMILES for 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol is CC(C)(C)c1cc(CCCC(=O)O)ccc1O.OCCO.
What is the InChIKey of 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol?
The InChIKey is CVCBCRALPLODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C2H6O2/c1-14(2,3)11-9-10(7-8-12(11)15)5-4-6-13(16)17;3-1-2-4/h7-9,15H,4-6H2,1-3H3,(H,16,17);3-4H,1-2H2.
What are the key properties of 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol?
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol has a molecular weight of 298.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol is sourced from PubChem (CID 174372134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).