ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate

C18H25BrO2 — CID 134916768

IUPACethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate
SMILESC=CCC(CCCBr)(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C18H25BrO2/c1-4-12-18(13-9-14-19,17(20)21-5-2)15(3)16-10-7-6-8-11-16/h4,6-8,10-11,15H,1,5,9,12-14H2,2-3H3
InChIKeyHKSLTWADPHIZJT-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.09
Rot. Bonds9

About ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate

ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate (PubChem CID 134916768) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate
PubChem CID134916768
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Nameethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate
SMILESC=CCC(CCCBr)(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C18H25BrO2/c1-4-12-18(13-9-14-19,17(20)21-5-2)15(3)16-10-7-6-8-11-16/h4,6-8,10-11,15H,1,5,9,12-14H2,2-3H3
InChIKeyHKSLTWADPHIZJT-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate (CID 134916768) is ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate is C=CCC(CCCBr)(C(=O)OCC)C(C)c1ccccc1.
What is the InChIKey of ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate?
The InChIKey is HKSLTWADPHIZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-4-12-18(13-9-14-19,17(20)21-5-2)15(3)16-10-7-6-8-11-16/h4,6-8,10-11,15H,1,5,9,12-14H2,2-3H3.
What are the key properties of ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate?
ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate has a molecular weight of 353.30 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropyl)-2-(1-phenylethyl)pent-4-enoate is sourced from PubChem (CID 134916768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).