3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione

C11H15BrO2 — CID 14140204

IUPAC3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(CC(=C)Br)(C(C)=O)C(C)=O
InChIInChI=1S/C11H15BrO2/c1-5-6-11(9(3)13,10(4)14)7-8(2)12/h5H,1-2,6-7H2,3-4H3
InChIKeyLOESXSJEAFALTE-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.03
Rot. Bonds6

About 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione

3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione (PubChem CID 14140204) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione
PubChem CID14140204
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(CC(=C)Br)(C(C)=O)C(C)=O
InChIInChI=1S/C11H15BrO2/c1-5-6-11(9(3)13,10(4)14)7-8(2)12/h5H,1-2,6-7H2,3-4H3
InChIKeyLOESXSJEAFALTE-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
N,N,N',N'-tetramethyl-2,2-bis(prop-2-enyl)propanediamide
CID 87328537
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422254
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione?
The IUPAC name of 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione (CID 14140204) is 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione.
What is the SMILES notation for 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione?
The canonical SMILES for 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione is C=CCC(CC(=C)Br)(C(C)=O)C(C)=O.
What is the InChIKey of 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione?
The InChIKey is LOESXSJEAFALTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-5-6-11(9(3)13,10(4)14)7-8(2)12/h5H,1-2,6-7H2,3-4H3.
What are the key properties of 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione?
3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione has a molecular weight of 259.14 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione is sourced from PubChem (CID 14140204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).