(E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid

C18H23BrO3 — CID 170321436

IUPAC(E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CC1CCC(Oc2cccc(Br)c2C)CC1
InChIInChI=1S/C18H23BrO3/c1-12(11-18(20)21)10-14-6-8-15(9-7-14)22-17-5-3-4-16(19)13(17)2/h3-5,11,14-15H,6-10H2,1-2H3,(H,20,21)/b12-11+
InChIKeyMMSOYFHJHUJPAJ-VAWYXSNFSA-N
MW367.28 g/mol
LogP5.12
Rot. Bonds5

About (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid

(E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid (PubChem CID 170321436) has the molecular formula C18H23BrO3 and a molecular weight of 367.28 g/mol. Its IUPAC name is (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid
PubChem CID170321436
Molecular FormulaC18H23BrO3
Molecular Weight367.28 g/mol
Exact Mass366.08
IUPAC Name(E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CC1CCC(Oc2cccc(Br)c2C)CC1
InChIInChI=1S/C18H23BrO3/c1-12(11-18(20)21)10-14-6-8-15(9-7-14)22-17-5-3-4-16(19)13(17)2/h3-5,11,14-15H,6-10H2,1-2H3,(H,20,21)/b12-11+
InChIKeyMMSOYFHJHUJPAJ-VAWYXSNFSA-N
XLogP5.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 55.12
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

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3-[4-[(2-Bromo-5-methylphenyl)methoxy]-3-methylphenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid (CID 170321436) is (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CC1CCC(Oc2cccc(Br)c2C)CC1.
What is the InChIKey of (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid?
The InChIKey is MMSOYFHJHUJPAJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H23BrO3/c1-12(11-18(20)21)10-14-6-8-15(9-7-14)22-17-5-3-4-16(19)13(17)2/h3-5,11,14-15H,6-10H2,1-2H3,(H,20,21)/b12-11+.
What are the key properties of (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid?
(E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid has a molecular weight of 367.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 170321436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).