4-(2-prop-1-enylphenoxy)but-2-enoic acid

C13H14O3 — CID 76940552

IUPAC4-(2-prop-1-enylphenoxy)but-2-enoic acid
SMILESCC=Cc1ccccc1OCC=CC(=O)O
InChIInChI=1S/C13H14O3/c1-2-6-11-7-3-4-8-12(11)16-10-5-9-13(14)15/h2-9H,10H2,1H3,(H,14,15)
InChIKeyUUBLTKALQDNKTP-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.74
Rot. Bonds5

About 4-(2-prop-1-enylphenoxy)but-2-enoic acid

4-(2-prop-1-enylphenoxy)but-2-enoic acid (PubChem CID 76940552) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(2-prop-1-enylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(2-prop-1-enylphenoxy)but-2-enoic acid
PubChem CID76940552
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-(2-prop-1-enylphenoxy)but-2-enoic acid
SMILESCC=Cc1ccccc1OCC=CC(=O)O
InChIInChI=1S/C13H14O3/c1-2-6-11-7-3-4-8-12(11)16-10-5-9-13(14)15/h2-9H,10H2,1H3,(H,14,15)
InChIKeyUUBLTKALQDNKTP-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
(E)-4-(2-iodophenoxy)but-2-enoic acid
CID 62342305
(E)-4-(2-chlorophenoxy)but-2-enoic acid
CID 62342104
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
CID 63653773
(E)-4-(2-acetamidophenoxy)but-2-enoic acid
CID 55065855
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
benzyl 3-[2-[(Z)-prop-1-enyl]phenoxy]propanoate
CID 89249565
1-(4-chlorobutoxy)-2-prop-1-enylbenzene
CID 76919134
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
CID 80742416

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-1-enylphenoxy)but-2-enoic acid?
The IUPAC name of 4-(2-prop-1-enylphenoxy)but-2-enoic acid (CID 76940552) is 4-(2-prop-1-enylphenoxy)but-2-enoic acid.
What is the SMILES notation for 4-(2-prop-1-enylphenoxy)but-2-enoic acid?
The canonical SMILES for 4-(2-prop-1-enylphenoxy)but-2-enoic acid is CC=Cc1ccccc1OCC=CC(=O)O.
What is the InChIKey of 4-(2-prop-1-enylphenoxy)but-2-enoic acid?
The InChIKey is UUBLTKALQDNKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-6-11-7-3-4-8-12(11)16-10-5-9-13(14)15/h2-9H,10H2,1H3,(H,14,15).
What are the key properties of 4-(2-prop-1-enylphenoxy)but-2-enoic acid?
4-(2-prop-1-enylphenoxy)but-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 4-(2-prop-1-enylphenoxy)but-2-enoic acid is sourced from PubChem (CID 76940552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).