(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one

C10H13BrO — CID 142230705

IUPAC(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one
SMILESC=C/C(Br)=C(\C=C/C)CC(C)=O
InChIInChI=1S/C10H13BrO/c1-4-6-9(7-8(3)12)10(11)5-2/h4-6H,2,7H2,1,3H3/b6-4-,10-9-
InChIKeyWTDKNWOHRDYKPR-DRBYQGIJSA-N
MW229.12 g/mol
LogP3.38
Rot. Bonds4

About (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one

(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one (PubChem CID 142230705) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one
PubChem CID142230705
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one
SMILESC=C/C(Br)=C(\C=C/C)CC(C)=O
InChIInChI=1S/C10H13BrO/c1-4-6-9(7-8(3)12)10(11)5-2/h4-6H,2,7H2,1,3H3/b6-4-,10-9-
InChIKeyWTDKNWOHRDYKPR-DRBYQGIJSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
CID 144800259
2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140
4-ethylideneoct-6-ene-2,5-dione
CID 150692290
(Z)-7-ethenyl-3,3,12,12-tetramethyl-8-[(Z)-prop-1-enyl]tetradec-7-ene-2,13-dione
CID 164595219
hepta-2,5-dien-4-one
CID 54179619
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
CID 144596817
octa-1,4,6-trien-3-one
CID 85299948
ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate
CID 143897913
(2Z)-3-bromo-N,4-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
CID 90142129
(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
CID 143449750
[(E)-but-2-enoyl] 3-oxobutanoate
CID 87605905
5-bromo-4-ethyl-6-methylidenenona-2,4,7-triene
CID 123219391

Frequently Asked Questions

What is the IUPAC name of (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one?
The IUPAC name of (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one (CID 142230705) is (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one.
What is the SMILES notation for (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one?
The canonical SMILES for (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one is C=C/C(Br)=C(\C=C/C)CC(C)=O.
What is the InChIKey of (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one?
The InChIKey is WTDKNWOHRDYKPR-DRBYQGIJSA-N. The full InChI is InChI=1S/C10H13BrO/c1-4-6-9(7-8(3)12)10(11)5-2/h4-6H,2,7H2,1,3H3/b6-4-,10-9-.
What are the key properties of (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one?
(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one has a molecular weight of 229.12 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one is sourced from PubChem (CID 142230705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).