bromo 2-benzylidene-3-methylpentanoate

C13H15BrO2 — CID 174576332

IUPACbromo 2-benzylidene-3-methylpentanoate
SMILESCCC(C)C(=Cc1ccccc1)C(=O)OBr
InChIInChI=1S/C13H15BrO2/c1-3-10(2)12(13(15)16-14)9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyOVNGTCXPIINOQD-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.97
Rot. Bonds4

About bromo 2-benzylidene-3-methylpentanoate

bromo 2-benzylidene-3-methylpentanoate (PubChem CID 174576332) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is bromo 2-benzylidene-3-methylpentanoate.

Molecular Properties

Compound Namebromo 2-benzylidene-3-methylpentanoate
PubChem CID174576332
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Namebromo 2-benzylidene-3-methylpentanoate
SMILESCCC(C)C(=Cc1ccccc1)C(=O)OBr
InChIInChI=1S/C13H15BrO2/c1-3-10(2)12(13(15)16-14)9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyOVNGTCXPIINOQD-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzylidene-3-bromobutanoate
CID 174607426
2-benzylidene-3-ethylbutanedioic acid
CID 54436000
2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
CID 72515310
2-benzylidene-3-methylpentan-1-amine
CID 154441203
2-benzylidene-3-methyl-4-phenylbutanoic acid
CID 175213600
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
(2E)-2-benzylidene-3-methylbutanamide
CID 20836396
ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
CID 10422125
2-hydroxypropyl 2-methyl-3-phenylprop-2-enoate
CID 175381325
ethyl 2-methylbutanoate;styrene
CID 91021086
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
[(2E)-2-benzylidene-3-methylpentyl]-triethylsilane
CID 102146594

Frequently Asked Questions

What is the IUPAC name of bromo 2-benzylidene-3-methylpentanoate?
The IUPAC name of bromo 2-benzylidene-3-methylpentanoate (CID 174576332) is bromo 2-benzylidene-3-methylpentanoate.
What is the SMILES notation for bromo 2-benzylidene-3-methylpentanoate?
The canonical SMILES for bromo 2-benzylidene-3-methylpentanoate is CCC(C)C(=Cc1ccccc1)C(=O)OBr.
What is the InChIKey of bromo 2-benzylidene-3-methylpentanoate?
The InChIKey is OVNGTCXPIINOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-3-10(2)12(13(15)16-14)9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3.
What are the key properties of bromo 2-benzylidene-3-methylpentanoate?
bromo 2-benzylidene-3-methylpentanoate has a molecular weight of 283.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-benzylidene-3-methylpentanoate is sourced from PubChem (CID 174576332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).