3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid

C17H27NO4 — CID 137444763

IUPAC3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid
SMILESCC(C)(CCN)OCCC(C)(C)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C17H27NO4/c1-16(2,8-10-18)21-11-9-17(3,4)22-14-7-5-6-13(12-14)15(19)20/h5-7,12H,8-11,18H2,1-4H3,(H,19,20)
InChIKeyIBOFQBNBGACRSW-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.08
Rot. Bonds9

About 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid

3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid (PubChem CID 137444763) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid
PubChem CID137444763
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid
SMILESCC(C)(CCN)OCCC(C)(C)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C17H27NO4/c1-16(2,8-10-18)21-11-9-17(3,4)22-14-7-5-6-13(12-14)15(19)20/h5-7,12H,8-11,18H2,1-4H3,(H,19,20)
InChIKeyIBOFQBNBGACRSW-UHFFFAOYSA-N
XLogP3.08
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540
2-amino-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 83820236
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825
3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
CID 43617875
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate
CID 167108281
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
3-(2-aminoethoxy)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]benzamide
CID 118777236

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid?
The IUPAC name of 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid (CID 137444763) is 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid is CC(C)(CCN)OCCC(C)(C)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid?
The InChIKey is IBOFQBNBGACRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16(2,8-10-18)21-11-9-17(3,4)22-14-7-5-6-13(12-14)15(19)20/h5-7,12H,8-11,18H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid?
3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid is sourced from PubChem (CID 137444763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).