3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid

C13H14O3 — CID 76942629

IUPAC3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid
SMILESC=CC(C)Oc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-3-10(2)16-12-7-4-11(5-8-12)6-9-13(14)15/h3-10H,1H2,2H3,(H,14,15)
InChIKeyLXOFVJPMKXBIDL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.74
Rot. Bonds5

About 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid

3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 76942629) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid
PubChem CID76942629
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid
SMILESC=CC(C)Oc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-3-10(2)16-12-7-4-11(5-8-12)6-9-13(14)15/h3-10H,1H2,2H3,(H,14,15)
InChIKeyLXOFVJPMKXBIDL-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
4-(4-hydroxyphenoxy)pent-2-enoic acid
CID 56608257
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
propan-2-yl 3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 140807731
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid (CID 76942629) is 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid is C=CC(C)Oc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is LXOFVJPMKXBIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-10(2)16-12-7-4-11(5-8-12)6-9-13(14)15/h3-10H,1H2,2H3,(H,14,15).
What are the key properties of 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid?
3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 76942629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).