(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal

C13H15BrO — CID 138970188

IUPAC(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal
SMILESC=CC[C@](C=O)(CC)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO/c1-3-9-13(4-2,10-15)11-5-7-12(14)8-6-11/h3,5-8,10H,1,4,9H2,2H3/t13-/m0/s1
InChIKeyFJPLNYJISPGMTB-ZDUSSCGKSA-N
MW267.17 g/mol
LogP3.87
Rot. Bonds5

About (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal

(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal (PubChem CID 138970188) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal
PubChem CID138970188
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal
SMILESC=CC[C@](C=O)(CC)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO/c1-3-9-13(4-2,10-15)11-5-7-12(14)8-6-11/h3,5-8,10H,1,4,9H2,2H3/t13-/m0/s1
InChIKeyFJPLNYJISPGMTB-ZDUSSCGKSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal?
The IUPAC name of (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal (CID 138970188) is (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal?
The canonical SMILES for (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal is C=CC[C@](C=O)(CC)c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal?
The InChIKey is FJPLNYJISPGMTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15BrO/c1-3-9-13(4-2,10-15)11-5-7-12(14)8-6-11/h3,5-8,10H,1,4,9H2,2H3/t13-/m0/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal?
(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal has a molecular weight of 267.17 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-2-ethylpent-4-enal is sourced from PubChem (CID 138970188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).