prop-2-enyl 4-(bromomethyl)-2-butylhexanoate

C14H25BrO2 — CID 174837315

IUPACprop-2-enyl 4-(bromomethyl)-2-butylhexanoate
SMILESC=CCOC(=O)C(CCCC)CC(CC)CBr
InChIInChI=1S/C14H25BrO2/c1-4-7-8-13(10-12(6-3)11-15)14(16)17-9-5-2/h5,12-13H,2,4,6-11H2,1,3H3
InChIKeyWFNBBJJIMTXEFM-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.33
Rot. Bonds10

About prop-2-enyl 4-(bromomethyl)-2-butylhexanoate

prop-2-enyl 4-(bromomethyl)-2-butylhexanoate (PubChem CID 174837315) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is prop-2-enyl 4-(bromomethyl)-2-butylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(bromomethyl)-2-butylhexanoate
PubChem CID174837315
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Nameprop-2-enyl 4-(bromomethyl)-2-butylhexanoate
SMILESC=CCOC(=O)C(CCCC)CC(CC)CBr
InChIInChI=1S/C14H25BrO2/c1-4-7-8-13(10-12(6-3)11-15)14(16)17-9-5-2/h5,12-13H,2,4,6-11H2,1,3H3
InChIKeyWFNBBJJIMTXEFM-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.33
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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Related Compounds

2-ethylhexyl prop-2-enyl carbonate
CID 91693070
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
ethyl 2-(2-bromoethyl)hexanoate
CID 19911410
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961
(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid
CID 24805514
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
ethyl 2-but-3-enylheptanoate
CID 141221895
ethyl 2-ethyloct-7-enoate
CID 175101308
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
1-bromo-2-(bromomethyl)-4-ethyloctane
CID 79453093

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(bromomethyl)-2-butylhexanoate?
The IUPAC name of prop-2-enyl 4-(bromomethyl)-2-butylhexanoate (CID 174837315) is prop-2-enyl 4-(bromomethyl)-2-butylhexanoate.
What is the SMILES notation for prop-2-enyl 4-(bromomethyl)-2-butylhexanoate?
The canonical SMILES for prop-2-enyl 4-(bromomethyl)-2-butylhexanoate is C=CCOC(=O)C(CCCC)CC(CC)CBr.
What is the InChIKey of prop-2-enyl 4-(bromomethyl)-2-butylhexanoate?
The InChIKey is WFNBBJJIMTXEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-4-7-8-13(10-12(6-3)11-15)14(16)17-9-5-2/h5,12-13H,2,4,6-11H2,1,3H3.
What are the key properties of prop-2-enyl 4-(bromomethyl)-2-butylhexanoate?
prop-2-enyl 4-(bromomethyl)-2-butylhexanoate has a molecular weight of 305.26 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(bromomethyl)-2-butylhexanoate is sourced from PubChem (CID 174837315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).