2-(3-butoxy-4-tert-butylphenoxy)acetic acid

C16H24O4 — CID 21097481

IUPAC2-(3-butoxy-4-tert-butylphenoxy)acetic acid
SMILESCCCCOc1cc(OCC(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C16H24O4/c1-5-6-9-19-14-10-12(20-11-15(17)18)7-8-13(14)16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,17,18)
InChIKeyXJYFBMZKADDASD-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.63
Rot. Bonds7

About 2-(3-butoxy-4-tert-butylphenoxy)acetic acid

2-(3-butoxy-4-tert-butylphenoxy)acetic acid (PubChem CID 21097481) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(3-butoxy-4-tert-butylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(3-butoxy-4-tert-butylphenoxy)acetic acid
PubChem CID21097481
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(3-butoxy-4-tert-butylphenoxy)acetic acid
SMILESCCCCOc1cc(OCC(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C16H24O4/c1-5-6-9-19-14-10-12(20-11-15(17)18)7-8-13(14)16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,17,18)
InChIKeyXJYFBMZKADDASD-UHFFFAOYSA-N
XLogP3.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-butoxy-4-tert-butylphenoxy)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-docosoxyphenoxy)acetic acid
CID 139839551
2-(3-butoxy-4-tert-butylphenyl)ethanol
CID 89492931
2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924417
2,4-dibutoxybenzenesulfonic acid
CID 23120668
2-[5-methoxy-2-(trifluoromethyl)phenoxy]acetic acid
CID 142685473
[4-tert-butyl-3-[3-(diethylamino)propoxy]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 3088526
4-decoxy-2-hexoxybenzoic acid
CID 141156533
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2-[4-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231848
2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
CID 19923647

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-4-tert-butylphenoxy)acetic acid?
The IUPAC name of 2-(3-butoxy-4-tert-butylphenoxy)acetic acid (CID 21097481) is 2-(3-butoxy-4-tert-butylphenoxy)acetic acid.
What is the SMILES notation for 2-(3-butoxy-4-tert-butylphenoxy)acetic acid?
The canonical SMILES for 2-(3-butoxy-4-tert-butylphenoxy)acetic acid is CCCCOc1cc(OCC(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 2-(3-butoxy-4-tert-butylphenoxy)acetic acid?
The InChIKey is XJYFBMZKADDASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-6-9-19-14-10-12(20-11-15(17)18)7-8-13(14)16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,17,18).
What are the key properties of 2-(3-butoxy-4-tert-butylphenoxy)acetic acid?
2-(3-butoxy-4-tert-butylphenoxy)acetic acid has a molecular weight of 280.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-4-tert-butylphenoxy)acetic acid is sourced from PubChem (CID 21097481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).