(2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one

C18H29BrO — CID 71527181

IUPAC(2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one
SMILESC/C=C/CCCCC/C=C/CC(Br)C(=O)CC/C=C/C
InChIInChI=1S/C18H29BrO/c1-3-5-7-8-9-10-11-12-14-15-17(19)18(20)16-13-6-4-2/h3-6,12,14,17H,7-11,13,15-16H2,1-2H3/b5-3+,6-4+,14-12+
InChIKeyUPDDZPDIXZQQSV-WGIUJNABSA-N
MW341.33 g/mol
LogP6.15
Rot. Bonds12

About (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one

(2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one (PubChem CID 71527181) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one.

Molecular Properties

Compound Name(2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one
PubChem CID71527181
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name(2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one
SMILESC/C=C/CCCCC/C=C/CC(Br)C(=O)CC/C=C/C
InChIInChI=1S/C18H29BrO/c1-3-5-7-8-9-10-11-12-14-15-17(19)18(20)16-13-6-4-2/h3-6,12,14,17H,7-11,13,15-16H2,1-2H3/b5-3+,6-4+,14-12+
InChIKeyUPDDZPDIXZQQSV-WGIUJNABSA-N
XLogP6.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-methylnon-7-en-3-one
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Frequently Asked Questions

What is the IUPAC name of (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one?
The IUPAC name of (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one (CID 71527181) is (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one.
What is the SMILES notation for (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one?
The canonical SMILES for (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one is C/C=C/CCCCC/C=C/CC(Br)C(=O)CC/C=C/C.
What is the InChIKey of (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one?
The InChIKey is UPDDZPDIXZQQSV-WGIUJNABSA-N. The full InChI is InChI=1S/C18H29BrO/c1-3-5-7-8-9-10-11-12-14-15-17(19)18(20)16-13-6-4-2/h3-6,12,14,17H,7-11,13,15-16H2,1-2H3/b5-3+,6-4+,14-12+.
What are the key properties of (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one?
(2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one has a molecular weight of 341.33 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one is sourced from PubChem (CID 71527181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).