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

C15H17BrO2 — CID 56635800

IUPAC3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCC(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)
InChIKeyRLAJFSWQOAROGF-UHFFFAOYSA-N
MW309.20 g/mol
LogP4.36
Rot. Bonds3

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

3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid (PubChem CID 56635800) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
PubChem CID56635800
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCC(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)
InChIKeyRLAJFSWQOAROGF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid (CID 56635800) is 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid is O=C(O)C=CC1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is RLAJFSWQOAROGF-UHFFFAOYSA-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).
What are the key properties of 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid?
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 3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 56635800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).