(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C11H13BrO3 — CID 67321133

IUPAC(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCOC1(Br)C=CC=CC1/C=C/C(=O)O
InChIInChI=1S/C11H13BrO3/c1-2-15-11(12)8-4-3-5-9(11)6-7-10(13)14/h3-9H,2H2,1H3,(H,13,14)/b7-6+
InChIKeyFTJBMJQFLPLAHG-VOTSOKGWSA-N
MW273.13 g/mol
LogP2.50
Rot. Bonds4

About (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 67321133) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID67321133
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCOC1(Br)C=CC=CC1/C=C/C(=O)O
InChIInChI=1S/C11H13BrO3/c1-2-15-11(12)8-4-3-5-9(11)6-7-10(13)14/h3-9H,2H2,1H3,(H,13,14)/b7-6+
InChIKeyFTJBMJQFLPLAHG-VOTSOKGWSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 67321133) is (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is CCOC1(Br)C=CC=CC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is FTJBMJQFLPLAHG-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-2-15-11(12)8-4-3-5-9(11)6-7-10(13)14/h3-9H,2H2,1H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 67321133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).