2-(1-prop-2-enoyloxyethoxy)benzoic acid

C12H12O5 — CID 18934237

IUPAC2-(1-prop-2-enoyloxyethoxy)benzoic acid
SMILESC=CC(=O)OC(C)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H12O5/c1-3-11(13)17-8(2)16-10-7-5-4-6-9(10)12(14)15/h3-8H,1H2,2H3,(H,14,15)
InChIKeyUPKCTBAHYSSMHF-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.84
Rot. Bonds5

About 2-(1-prop-2-enoyloxyethoxy)benzoic acid

2-(1-prop-2-enoyloxyethoxy)benzoic acid (PubChem CID 18934237) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(1-prop-2-enoyloxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-(1-prop-2-enoyloxyethoxy)benzoic acid
PubChem CID18934237
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-(1-prop-2-enoyloxyethoxy)benzoic acid
SMILESC=CC(=O)OC(C)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H12O5/c1-3-11(13)17-8(2)16-10-7-5-4-6-9(10)12(14)15/h3-8H,1H2,2H3,(H,14,15)
InChIKeyUPKCTBAHYSSMHF-UHFFFAOYSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyphenoxy)ethyl prop-2-enoate
CID 18934210
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
phthalic acid;prop-2-eneperoxoic acid
CID 159200094
1-ethoxyethyl prop-2-enoate;1-phenoxyethyl prop-2-enoate
CID 20550277
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
1-phenylethyl prop-2-enoate
CID 175321764
2-(2-methyl-1-phenylpropoxy)benzoic acid
CID 66602603
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-pent-3-yn-2-yloxybenzoic acid
CID 139639377
1,1'-biphenyl;1-ethoxyethyl prop-2-enoate
CID 174728082
2-ethenylsulfonyloxybenzoic acid
CID 90205575

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enoyloxyethoxy)benzoic acid?
The IUPAC name of 2-(1-prop-2-enoyloxyethoxy)benzoic acid (CID 18934237) is 2-(1-prop-2-enoyloxyethoxy)benzoic acid.
What is the SMILES notation for 2-(1-prop-2-enoyloxyethoxy)benzoic acid?
The canonical SMILES for 2-(1-prop-2-enoyloxyethoxy)benzoic acid is C=CC(=O)OC(C)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(1-prop-2-enoyloxyethoxy)benzoic acid?
The InChIKey is UPKCTBAHYSSMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-11(13)17-8(2)16-10-7-5-4-6-9(10)12(14)15/h3-8H,1H2,2H3,(H,14,15).
What are the key properties of 2-(1-prop-2-enoyloxyethoxy)benzoic acid?
2-(1-prop-2-enoyloxyethoxy)benzoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enoyloxyethoxy)benzoic acid is sourced from PubChem (CID 18934237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).