2-[4-(but-3-enoxymethyl)phenyl]benzoic acid

C18H18O3 — CID 63074103

IUPAC2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
SMILESC=CCCOCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18O3/c1-2-3-12-21-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)18(19)20/h2,4-11H,1,3,12-13H2,(H,19,20)
InChIKeyABTJQVCLGWUTPT-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.14
Rot. Bonds7

About 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid

2-[4-(but-3-enoxymethyl)phenyl]benzoic acid (PubChem CID 63074103) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
PubChem CID63074103
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
SMILESC=CCCOCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18O3/c1-2-3-12-21-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)18(19)20/h2,4-11H,1,3,12-13H2,(H,19,20)
InChIKeyABTJQVCLGWUTPT-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(but-2-enoxymethyl)phenyl]benzoic acid
CID 76983543
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750024
2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide
CID 29270644
[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium
CID 67913207
2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54427543
1-(2-phenylphenyl)hex-5-en-1-one
CID 69047929
acetylene;2-phenylbenzoic acid
CID 67726329
2-(4-propoxyphenyl)benzoic acid
CID 62802761
2-but-3-enoxy-1-(2-fluorophenyl)ethanone
CID 62030066
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142

Frequently Asked Questions

What is the IUPAC name of 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid?
The IUPAC name of 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid (CID 63074103) is 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid is C=CCCOCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid?
The InChIKey is ABTJQVCLGWUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-3-12-21-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)18(19)20/h2,4-11H,1,3,12-13H2,(H,19,20).
What are the key properties of 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid?
2-[4-(but-3-enoxymethyl)phenyl]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(but-3-enoxymethyl)phenyl]benzoic acid is sourced from PubChem (CID 63074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).