(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene

C11H17BrO — CID 144806121

IUPAC(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene
SMILESC=C.CC/C=C(\C=C/CBr)C(C)=O
InChIInChI=1S/C9H13BrO.C2H4/c1-3-5-9(8(2)11)6-4-7-10;1-2/h4-6H,3,7H2,1-2H3;1-2H2/b6-4-,9-5+;
InChIKeyIYBZQXBIFYEPLA-AFPQSWDMSA-N
MW245.16 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene

(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene (PubChem CID 144806121) has the molecular formula C11H17BrO and a molecular weight of 245.16 g/mol. Its IUPAC name is (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene.

Molecular Properties

Compound Name(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene
PubChem CID144806121
Molecular FormulaC11H17BrO
Molecular Weight245.16 g/mol
Exact Mass244.05
IUPAC Name(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene
SMILESC=C.CC/C=C(\C=C/CBr)C(C)=O
InChIInChI=1S/C9H13BrO.C2H4/c1-3-5-9(8(2)11)6-4-7-10;1-2/h4-6H,3,7H2,1-2H3;1-2H2/b6-4-,9-5+;
InChIKeyIYBZQXBIFYEPLA-AFPQSWDMSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 123873548
(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene
CID 154692046
(3E,5Z)-4-chloro-5-methylocta-3,5-diene;ethane;ethene
CID 143348498
(E)-4-bromobut-2-enamide;ethane
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(E)-2-acetylpent-2-enenitrile;ethane
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(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
(2E,4E,6E,7Z)-5-ethyl-2-methyl-9-methylidene-6-propylidenedeca-2,4,7-trienediamide
CID 174295946
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
(E)-2-methylpent-2-enoate
CID 7006461

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene?
The IUPAC name of (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene (CID 144806121) is (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene.
What is the SMILES notation for (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene?
The canonical SMILES for (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene is C=C.CC/C=C(\C=C/CBr)C(C)=O.
What is the InChIKey of (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene?
The InChIKey is IYBZQXBIFYEPLA-AFPQSWDMSA-N. The full InChI is InChI=1S/C9H13BrO.C2H4/c1-3-5-9(8(2)11)6-4-7-10;1-2/h4-6H,3,7H2,1-2H3;1-2H2/b6-4-,9-5+;.
What are the key properties of (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene?
(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene has a molecular weight of 245.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene is sourced from PubChem (CID 144806121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).