(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid

C13H13BrO2 — CID 170497968

IUPAC(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C=CCCBr)cc1
InChIInChI=1S/C13H13BrO2/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-9H,2,10H2,(H,15,16)/b3-1?,9-8+
InChIKeyPJLGZWKQVKAPHJ-KHFVNZOCSA-N
MW281.15 g/mol
LogP3.58
Rot. Bonds5

About (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 170497968) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
PubChem CID170497968
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C=CCCBr)cc1
InChIInChI=1S/C13H13BrO2/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-9H,2,10H2,(H,15,16)/b3-1?,9-8+
InChIKeyPJLGZWKQVKAPHJ-KHFVNZOCSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid (CID 170497968) is (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C=CCCBr)cc1.
What is the InChIKey of (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is PJLGZWKQVKAPHJ-KHFVNZOCSA-N. The full InChI is InChI=1S/C13H13BrO2/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-9H,2,10H2,(H,15,16)/b3-1?,9-8+.
What are the key properties of (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 281.15 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170497968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).