2-[2-(3-methylbutoxy)ethoxy]benzoic acid

C14H20O4 — CID 43532277

IUPAC2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCC(C)CCOCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-11(2)7-8-17-9-10-18-13-6-4-3-5-12(13)14(15)16/h3-6,11H,7-10H2,1-2H3,(H,15,16)
InChIKeyBRVMEBXSFYWIGR-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.83
Rot. Bonds8

About 2-[2-(3-methylbutoxy)ethoxy]benzoic acid

2-[2-(3-methylbutoxy)ethoxy]benzoic acid (PubChem CID 43532277) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethoxy]benzoic acid
PubChem CID43532277
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCC(C)CCOCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-11(2)7-8-17-9-10-18-13-6-4-3-5-12(13)14(15)16/h3-6,11H,7-10H2,1-2H3,(H,15,16)
InChIKeyBRVMEBXSFYWIGR-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484674
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
3-[2-(3-methylbutoxy)ethoxy]pyridine-2-carboxylic acid
CID 54956088
2-[(4S)-4-methylhexoxy]benzoic acid
CID 67783867
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
2-(3-pentoxypropoxy)benzoic acid
CID 63074508

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]benzoic acid (CID 43532277) is 2-[2-(3-methylbutoxy)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethoxy]benzoic acid is CC(C)CCOCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The InChIKey is BRVMEBXSFYWIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-11(2)7-8-17-9-10-18-13-6-4-3-5-12(13)14(15)16/h3-6,11H,7-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
2-[2-(3-methylbutoxy)ethoxy]benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethoxy]benzoic acid is sourced from PubChem (CID 43532277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).