(E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one

C15H16Br2O — CID 129109690

IUPAC(E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=CC(Br)=CC(Br)C1)C1=CCCCC1
InChIInChI=1S/C15H16Br2O/c16-13-8-11(9-14(17)10-13)6-7-15(18)12-4-2-1-3-5-12/h4,6-8,10,14H,1-3,5,9H2/b7-6+
InChIKeyWWQATGBRQPSOEA-VOTSOKGWSA-N
MW372.10 g/mol
LogP4.98
Rot. Bonds3

About (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one

(E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one (PubChem CID 129109690) has the molecular formula C15H16Br2O and a molecular weight of 372.10 g/mol. Its IUPAC name is (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one
PubChem CID129109690
Molecular FormulaC15H16Br2O
Molecular Weight372.10 g/mol
Exact Mass369.96
IUPAC Name(E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=CC(Br)=CC(Br)C1)C1=CCCCC1
InChIInChI=1S/C15H16Br2O/c16-13-8-11(9-14(17)10-13)6-7-15(18)12-4-2-1-3-5-12/h4,6-8,10,14H,1-3,5,9H2/b7-6+
InChIKeyWWQATGBRQPSOEA-VOTSOKGWSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one (CID 129109690) is (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one is O=C(/C=C/C1=CC(Br)=CC(Br)C1)C1=CCCCC1.
What is the InChIKey of (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The InChIKey is WWQATGBRQPSOEA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16Br2O/c16-13-8-11(9-14(17)10-13)6-7-15(18)12-4-2-1-3-5-12/h4,6-8,10,14H,1-3,5,9H2/b7-6+.
What are the key properties of (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
(E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one has a molecular weight of 372.10 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(cyclohexen-1-yl)-3-(3,5-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 129109690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).