2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid

C14H20O4 — CID 106664742

IUPAC2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid
SMILESCOC(C)(C)CCOCc1ccccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-14(2,17-3)8-9-18-10-11-6-4-5-7-12(11)13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16)
InChIKeyZOAGOTNSBXBBQD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.72
Rot. Bonds7

About 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid

2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid (PubChem CID 106664742) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid
PubChem CID106664742
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid
SMILESCOC(C)(C)CCOCc1ccccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-14(2,17-3)8-9-18-10-11-6-4-5-7-12(11)13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16)
InChIKeyZOAGOTNSBXBBQD-UHFFFAOYSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.72
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-methoxy-2-methylpropyl)benzoic acid
CID 117111489
2-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199375
2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid
CID 168916198
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
2-(2-azidoethoxymethyl)benzoic acid
CID 170346196
N-ethyl-2-[2-[(3-methoxy-3-methylbutoxy)methyl]phenyl]ethanamine
CID 106667842
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
N-[2-[2-[(3-methoxy-3-methylbutoxy)methyl]phenyl]ethyl]cyclopropanamine
CID 106667907
2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid
CID 168825865
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
1-[2-(2-methoxy-2-methylpropyl)phenyl]ethanone
CID 117112066
ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
CID 145437949

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid?
The IUPAC name of 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid (CID 106664742) is 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid?
The canonical SMILES for 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid is COC(C)(C)CCOCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid?
The InChIKey is ZOAGOTNSBXBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,17-3)8-9-18-10-11-6-4-5-7-12(11)13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid?
2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid is sourced from PubChem (CID 106664742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).