(E)-9-bromo-4-methyl-8-oxonon-4-enal

C10H15BrO2 — CID 12944767

IUPAC(E)-9-bromo-4-methyl-8-oxonon-4-enal
SMILESC/C(=C\CCC(=O)CBr)CCC=O
InChIInChI=1S/C10H15BrO2/c1-9(5-3-7-12)4-2-6-10(13)8-11/h4,7H,2-3,5-6,8H2,1H3/b9-4+
InChIKeyVACMEXQEFQJRSB-RUDMXATFSA-N
MW247.13 g/mol
LogP2.66
Rot. Bonds7

About (E)-9-bromo-4-methyl-8-oxonon-4-enal

(E)-9-bromo-4-methyl-8-oxonon-4-enal (PubChem CID 12944767) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (E)-9-bromo-4-methyl-8-oxonon-4-enal.

Molecular Properties

Compound Name(E)-9-bromo-4-methyl-8-oxonon-4-enal
PubChem CID12944767
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(E)-9-bromo-4-methyl-8-oxonon-4-enal
SMILESC/C(=C\CCC(=O)CBr)CCC=O
InChIInChI=1S/C10H15BrO2/c1-9(5-3-7-12)4-2-6-10(13)8-11/h4,7H,2-3,5-6,8H2,1H3/b9-4+
InChIKeyVACMEXQEFQJRSB-RUDMXATFSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8-dimethyl-12-oxotrideca-4,8-dienal
CID 71381085
acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
CID 71360649
(E)-7-methylnon-6-en-3-one
CID 22749805
(4E,8E)-4,8,11,11-tetramethyldodeca-4,8-dienal;(5E,9E)-5,9,12,12-tetramethyltrideca-5,9-dien-2-one
CID 165057425
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
(E)-6-methoxy-4-methylhex-4-enal
CID 59967277
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(4E,8E,12E)-4,5,12-trimethylhexadeca-4,8,12-trienal
CID 135190023
(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785

Frequently Asked Questions

What is the IUPAC name of (E)-9-bromo-4-methyl-8-oxonon-4-enal?
The IUPAC name of (E)-9-bromo-4-methyl-8-oxonon-4-enal (CID 12944767) is (E)-9-bromo-4-methyl-8-oxonon-4-enal.
What is the SMILES notation for (E)-9-bromo-4-methyl-8-oxonon-4-enal?
The canonical SMILES for (E)-9-bromo-4-methyl-8-oxonon-4-enal is C/C(=C\CCC(=O)CBr)CCC=O.
What is the InChIKey of (E)-9-bromo-4-methyl-8-oxonon-4-enal?
The InChIKey is VACMEXQEFQJRSB-RUDMXATFSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-9(5-3-7-12)4-2-6-10(13)8-11/h4,7H,2-3,5-6,8H2,1H3/b9-4+.
What are the key properties of (E)-9-bromo-4-methyl-8-oxonon-4-enal?
(E)-9-bromo-4-methyl-8-oxonon-4-enal has a molecular weight of 247.13 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-bromo-4-methyl-8-oxonon-4-enal is sourced from PubChem (CID 12944767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).