(4Z,7Z)-1-bromotrideca-4,7-dien-2-one

C13H21BrO — CID 137398894

IUPAC(4Z,7Z)-1-bromotrideca-4,7-dien-2-one
SMILESCCCCC/C=C\C/C=C\CC(=O)CBr
InChIInChI=1S/C13H21BrO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h6-7,9-10H,2-5,8,11-12H2,1H3/b7-6-,10-9-
InChIKeyGSUVAQVWIDSBDG-HZJYTTRNSA-N
MW273.21 g/mol
LogP4.42
Rot. Bonds9

About (4Z,7Z)-1-bromotrideca-4,7-dien-2-one

(4Z,7Z)-1-bromotrideca-4,7-dien-2-one (PubChem CID 137398894) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is (4Z,7Z)-1-bromotrideca-4,7-dien-2-one.

Molecular Properties

Compound Name(4Z,7Z)-1-bromotrideca-4,7-dien-2-one
PubChem CID137398894
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name(4Z,7Z)-1-bromotrideca-4,7-dien-2-one
SMILESCCCCC/C=C\C/C=C\CC(=O)CBr
InChIInChI=1S/C13H21BrO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h6-7,9-10H,2-5,8,11-12H2,1H3/b7-6-,10-9-
InChIKeyGSUVAQVWIDSBDG-HZJYTTRNSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-1-bromotrideca-4,7-dien-2-one?
The IUPAC name of (4Z,7Z)-1-bromotrideca-4,7-dien-2-one (CID 137398894) is (4Z,7Z)-1-bromotrideca-4,7-dien-2-one.
What is the SMILES notation for (4Z,7Z)-1-bromotrideca-4,7-dien-2-one?
The canonical SMILES for (4Z,7Z)-1-bromotrideca-4,7-dien-2-one is CCCCC/C=C\C/C=C\CC(=O)CBr.
What is the InChIKey of (4Z,7Z)-1-bromotrideca-4,7-dien-2-one?
The InChIKey is GSUVAQVWIDSBDG-HZJYTTRNSA-N. The full InChI is InChI=1S/C13H21BrO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h6-7,9-10H,2-5,8,11-12H2,1H3/b7-6-,10-9-.
What are the key properties of (4Z,7Z)-1-bromotrideca-4,7-dien-2-one?
(4Z,7Z)-1-bromotrideca-4,7-dien-2-one has a molecular weight of 273.21 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z)-1-bromotrideca-4,7-dien-2-one is sourced from PubChem (CID 137398894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).