(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid

C15H17BrO2 — CID 19097940

IUPAC(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H17BrO2/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(17)18/h3,6-12H,1-2,4-5H2,(H,17,18)/b10-3+
InChIKeyRLAJFSWQOAROGF-XCVCLJGOSA-N
MW309.20 g/mol
LogP4.36
Rot. Bonds3

About (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid

(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid (PubChem CID 19097940) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
PubChem CID19097940
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H17BrO2/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(17)18/h3,6-12H,1-2,4-5H2,(H,17,18)/b10-3+
InChIKeyRLAJFSWQOAROGF-XCVCLJGOSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 56635800
4-[4-[4-(4-bromophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
CID 67844151
4-(4-bromophenyl)cyclohexane-1-carbaldehyde
CID 19097901
methyl (Z)-3-[4-(4-hydroxyphenyl)cyclohexyl]prop-2-enoate
CID 42632615
4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 19938016
1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54352238
(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate
CID 67822196
(Z)-3-cyclobutylprop-2-enoic acid
CID 97289893
1,4-bis[4-[(E)-2-chloroethenyl]cyclohexyl]benzene
CID 18656188
1-bromo-4-cyclopropylbenzene;N-methylmethanamine;hydrochloride
CID 66919211
1-bromo-4-(4-methylcyclohexyl)benzene
CID 21137228
4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid
CID 67844193

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid (CID 19097940) is (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid is O=C(O)/C=C/C1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is RLAJFSWQOAROGF-XCVCLJGOSA-N. The full InChI is InChI=1S/C15H17BrO2/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(17)18/h3,6-12H,1-2,4-5H2,(H,17,18)/b10-3+.
What are the key properties of (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid has a molecular weight of 309.20 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 19097940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).