3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid

C18H28O3 — CID 83958349

IUPAC3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1cc(C(C)(C)C)ccc1OCC
InChIInChI=1S/C18H28O3/c1-6-8-13(11-17(19)20)15-12-14(18(3,4)5)9-10-16(15)21-7-2/h9-10,12-13H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyXDIZFLAQNCWRBT-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.74
Rot. Bonds7

About 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid

3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid (PubChem CID 83958349) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
PubChem CID83958349
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1cc(C(C)(C)C)ccc1OCC
InChIInChI=1S/C18H28O3/c1-6-8-13(11-17(19)20)15-12-14(18(3,4)5)9-10-16(15)21-7-2/h9-10,12-13H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyXDIZFLAQNCWRBT-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3,4-triethoxyphenyl)hexanoic acid
CID 83958183
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-(2-ethoxy-5-methylphenyl)pentanoic acid
CID 83958110
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one
CID 83935471
4-tert-butyl-2-[(Z)-non-6-en-4-yl]-1-propoxybenzene
CID 83935649
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
CID 83958301
1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
1-(5-tert-butyl-2-propoxyphenyl)propan-1-ol
CID 82264401
2-[2-ethoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 4992587
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid?
The IUPAC name of 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid (CID 83958349) is 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid.
What is the SMILES notation for 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid?
The canonical SMILES for 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid is CCCC(CC(=O)O)c1cc(C(C)(C)C)ccc1OCC.
What is the InChIKey of 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid?
The InChIKey is XDIZFLAQNCWRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-8-13(11-17(19)20)15-12-14(18(3,4)5)9-10-16(15)21-7-2/h9-10,12-13H,6-8,11H2,1-5H3,(H,19,20).
What are the key properties of 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid?
3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid is sourced from PubChem (CID 83958349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).