3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate

C26H44O5 — CID 174916179

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCOC=O
InChIInChI=1S/C17H26O3.C9H18O2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-3-4-5-6-7-8-11-9-10/h9-10,20H,7-8H2,1-6H3,(H,18,19);9H,2-8H2,1H3
InChIKeyFIGHDTNOTXGPSA-UHFFFAOYSA-N
MW436.63 g/mol
LogP6.52
Rot. Bonds11

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate (PubChem CID 174916179) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
PubChem CID174916179
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCOC=O
InChIInChI=1S/C17H26O3.C9H18O2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-3-4-5-6-7-8-11-9-10/h9-10,20H,7-8H2,1-6H3,(H,18,19);9H,2-8H2,1H3
InChIKeyFIGHDTNOTXGPSA-UHFFFAOYSA-N
XLogP6.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175807433
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
CID 173394057
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol
CID 58783098
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate (CID 174916179) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCOC=O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate?
The InChIKey is FIGHDTNOTXGPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C9H18O2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-3-4-5-6-7-8-11-9-10/h9-10,20H,7-8H2,1-6H3,(H,18,19);9H,2-8H2,1H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate has a molecular weight of 436.63 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate is sourced from PubChem (CID 174916179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).