ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate

C19H27BrO2 — CID 134916388

IUPACethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate
SMILESC=CCC(CCCCBr)(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C19H27BrO2/c1-4-13-19(14-9-10-15-20,18(21)22-5-2)16(3)17-11-7-6-8-12-17/h4,6-8,11-12,16H,1,5,9-10,13-15H2,2-3H3
InChIKeyHXUGCVGBCWZAHI-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.48
Rot. Bonds10

About ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate

ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate (PubChem CID 134916388) has the molecular formula C19H27BrO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate
PubChem CID134916388
Molecular FormulaC19H27BrO2
Molecular Weight367.33 g/mol
Exact Mass366.12
IUPAC Nameethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate
SMILESC=CCC(CCCCBr)(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C19H27BrO2/c1-4-13-19(14-9-10-15-20,18(21)22-5-2)16(3)17-11-7-6-8-12-17/h4,6-8,11-12,16H,1,5,9-10,13-15H2,2-3H3
InChIKeyHXUGCVGBCWZAHI-UHFFFAOYSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate?
The IUPAC name of ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate (CID 134916388) is ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate.
What is the SMILES notation for ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate?
The canonical SMILES for ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate is C=CCC(CCCCBr)(C(=O)OCC)C(C)c1ccccc1.
What is the InChIKey of ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate?
The InChIKey is HXUGCVGBCWZAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO2/c1-4-13-19(14-9-10-15-20,18(21)22-5-2)16(3)17-11-7-6-8-12-17/h4,6-8,11-12,16H,1,5,9-10,13-15H2,2-3H3.
What are the key properties of ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate?
ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate has a molecular weight of 367.33 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-(1-phenylethyl)-2-prop-2-enylhexanoate is sourced from PubChem (CID 134916388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).