3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid

C15H20O5 — CID 176896238

IUPAC3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid
SMILESCC1COC1COCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-11-9-20-14(11)10-18-6-3-7-19-13-5-2-4-12(8-13)15(16)17/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,16,17)
InChIKeyLTYRNYDYGNBQDL-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.21
Rot. Bonds8

About 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid

3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid (PubChem CID 176896238) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid
PubChem CID176896238
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid
SMILESCC1COC1COCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-11-9-20-14(11)10-18-6-3-7-19-13-5-2-4-12(8-13)15(16)17/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,16,17)
InChIKeyLTYRNYDYGNBQDL-UHFFFAOYSA-N
XLogP2.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 55180706
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CID 43532308
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid?
The IUPAC name of 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid (CID 176896238) is 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid is CC1COC1COCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid?
The InChIKey is LTYRNYDYGNBQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-11-9-20-14(11)10-18-6-3-7-19-13-5-2-4-12(8-13)15(16)17/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,16,17).
What are the key properties of 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid?
3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid is sourced from PubChem (CID 176896238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).