1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one

C14H19BrO — CID 171555454

IUPAC1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one
SMILESCCCC(=O)C1=C\CCC/C=C(Br)/C(C)=C\1
InChIInChI=1S/C14H19BrO/c1-3-7-14(16)12-8-5-4-6-9-13(15)11(2)10-12/h8-10H,3-7H2,1-2H3/b11-10-,12-8-,13-9-
InChIKeyHZFLFNXSQDZXPS-PRLJRCDYSA-N
MW283.21 g/mol
LogP4.69
Rot. Bonds3

About 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one

1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one (PubChem CID 171555454) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one
PubChem CID171555454
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one
SMILESCCCC(=O)C1=C\CCC/C=C(Br)/C(C)=C\1
InChIInChI=1S/C14H19BrO/c1-3-7-14(16)12-8-5-4-6-9-13(15)11(2)10-12/h8-10H,3-7H2,1-2H3/b11-10-,12-8-,13-9-
InChIKeyHZFLFNXSQDZXPS-PRLJRCDYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one with MolForge

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Related Compounds

1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
CID 160628964
1-(cyclopenten-1-yl)tridecan-1-one
CID 103448100
1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one
CID 143214940
1-(2,5-dihydrofuran-3-yl)butan-1-one
CID 168905853
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
(5E)-4-bromo-2-ethylcyclonona-1,3,5-triene
CID 174091096
2,6-di(butanoyl)cyclohexa-2,5-dien-1-one
CID 150675365
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one?
The IUPAC name of 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one (CID 171555454) is 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one.
What is the SMILES notation for 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one?
The canonical SMILES for 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one is CCCC(=O)C1=C\CCC/C=C(Br)/C(C)=C\1.
What is the InChIKey of 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one?
The InChIKey is HZFLFNXSQDZXPS-PRLJRCDYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-3-7-14(16)12-8-5-4-6-9-13(15)11(2)10-12/h8-10H,3-7H2,1-2H3/b11-10-,12-8-,13-9-.
What are the key properties of 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one?
1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one has a molecular weight of 283.21 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one is sourced from PubChem (CID 171555454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).