5-butan-2-yl-2-butan-2-yloxybenzoic acid

C15H22O3 — CID 67568010

IUPAC5-butan-2-yl-2-butan-2-yloxybenzoic acid
SMILESCCC(C)Oc1ccc(C(C)CC)cc1C(=O)O
InChIInChI=1S/C15H22O3/c1-5-10(3)12-7-8-14(18-11(4)6-2)13(9-12)15(16)17/h7-11H,5-6H2,1-4H3,(H,16,17)
InChIKeyYBFHORXVLBCBHT-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.08
Rot. Bonds6

About 5-butan-2-yl-2-butan-2-yloxybenzoic acid

5-butan-2-yl-2-butan-2-yloxybenzoic acid (PubChem CID 67568010) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-butan-2-yl-2-butan-2-yloxybenzoic acid.

Molecular Properties

Compound Name5-butan-2-yl-2-butan-2-yloxybenzoic acid
PubChem CID67568010
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-butan-2-yl-2-butan-2-yloxybenzoic acid
SMILESCCC(C)Oc1ccc(C(C)CC)cc1C(=O)O
InChIInChI=1S/C15H22O3/c1-5-10(3)12-7-8-14(18-11(4)6-2)13(9-12)15(16)17/h7-11H,5-6H2,1-4H3,(H,16,17)
InChIKeyYBFHORXVLBCBHT-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
magnesium;2,4-di(butan-2-yl)benzoic acid;hydride
CID 174681297
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
CID 107667442
5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
CID 151769590
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-butan-2-yloxybenzoic acid?
The IUPAC name of 5-butan-2-yl-2-butan-2-yloxybenzoic acid (CID 67568010) is 5-butan-2-yl-2-butan-2-yloxybenzoic acid.
What is the SMILES notation for 5-butan-2-yl-2-butan-2-yloxybenzoic acid?
The canonical SMILES for 5-butan-2-yl-2-butan-2-yloxybenzoic acid is CCC(C)Oc1ccc(C(C)CC)cc1C(=O)O.
What is the InChIKey of 5-butan-2-yl-2-butan-2-yloxybenzoic acid?
The InChIKey is YBFHORXVLBCBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-10(3)12-7-8-14(18-11(4)6-2)13(9-12)15(16)17/h7-11H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 5-butan-2-yl-2-butan-2-yloxybenzoic acid?
5-butan-2-yl-2-butan-2-yloxybenzoic acid has a molecular weight of 250.34 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-butan-2-yloxybenzoic acid is sourced from PubChem (CID 67568010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).