(6E,8E)-2-bromodeca-1,6,8-trien-5-one

C10H13BrO — CID 164673222

IUPAC(6E,8E)-2-bromodeca-1,6,8-trien-5-one
SMILESC=C(Br)CCC(=O)/C=C/C=C/C
InChIInChI=1S/C10H13BrO/c1-3-4-5-6-10(12)8-7-9(2)11/h3-6H,2,7-8H2,1H3/b4-3+,6-5+
InChIKeyKKGKOGDDUQPTIM-VNKDHWASSA-N
MW229.12 g/mol
LogP3.38
Rot. Bonds5

About (6E,8E)-2-bromodeca-1,6,8-trien-5-one

(6E,8E)-2-bromodeca-1,6,8-trien-5-one (PubChem CID 164673222) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is (6E,8E)-2-bromodeca-1,6,8-trien-5-one.

Molecular Properties

Compound Name(6E,8E)-2-bromodeca-1,6,8-trien-5-one
PubChem CID164673222
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name(6E,8E)-2-bromodeca-1,6,8-trien-5-one
SMILESC=C(Br)CCC(=O)/C=C/C=C/C
InChIInChI=1S/C10H13BrO/c1-3-4-5-6-10(12)8-7-9(2)11/h3-6H,2,7-8H2,1H3/b4-3+,6-5+
InChIKeyKKGKOGDDUQPTIM-VNKDHWASSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,8E)-2-bromodeca-1,6,8-trien-5-one?
The IUPAC name of (6E,8E)-2-bromodeca-1,6,8-trien-5-one (CID 164673222) is (6E,8E)-2-bromodeca-1,6,8-trien-5-one.
What is the SMILES notation for (6E,8E)-2-bromodeca-1,6,8-trien-5-one?
The canonical SMILES for (6E,8E)-2-bromodeca-1,6,8-trien-5-one is C=C(Br)CCC(=O)/C=C/C=C/C.
What is the InChIKey of (6E,8E)-2-bromodeca-1,6,8-trien-5-one?
The InChIKey is KKGKOGDDUQPTIM-VNKDHWASSA-N. The full InChI is InChI=1S/C10H13BrO/c1-3-4-5-6-10(12)8-7-9(2)11/h3-6H,2,7-8H2,1H3/b4-3+,6-5+.
What are the key properties of (6E,8E)-2-bromodeca-1,6,8-trien-5-one?
(6E,8E)-2-bromodeca-1,6,8-trien-5-one has a molecular weight of 229.12 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-2-bromodeca-1,6,8-trien-5-one is sourced from PubChem (CID 164673222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).