1-(2-bromophenyl)pentadec-2-yn-1-one

C21H29BrO — CID 162740011

IUPAC1-(2-bromophenyl)pentadec-2-yn-1-one
SMILESCCCCCCCCCCCCC#CC(=O)c1ccccc1Br
InChIInChI=1S/C21H29BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21(23)19-16-14-15-17-20(19)22/h14-17H,2-12H2,1H3
InChIKeyAVQMLJUHNSHZQH-UHFFFAOYSA-N
MW377.37 g/mol
LogP6.95
Rot. Bonds11

About 1-(2-bromophenyl)pentadec-2-yn-1-one

1-(2-bromophenyl)pentadec-2-yn-1-one (PubChem CID 162740011) has the molecular formula C21H29BrO and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-(2-bromophenyl)pentadec-2-yn-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)pentadec-2-yn-1-one
PubChem CID162740011
Molecular FormulaC21H29BrO
Molecular Weight377.37 g/mol
Exact Mass376.14
IUPAC Name1-(2-bromophenyl)pentadec-2-yn-1-one
SMILESCCCCCCCCCCCCC#CC(=O)c1ccccc1Br
InChIInChI=1S/C21H29BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21(23)19-16-14-15-17-20(19)22/h14-17H,2-12H2,1H3
InChIKeyAVQMLJUHNSHZQH-UHFFFAOYSA-N
XLogP6.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.37
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane
CID 157083599
1-(2-bromophenyl)-2-octoxyethanone
CID 43800732
1-dec-1-en-3-yn-2-yl-2-fluorobenzene
CID 172559597
1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
CID 164672453
2-bromo-N-dodecyl-N-ethylbenzamide
CID 91728318
1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one
CID 24773081
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
CID 102169250
decane;phthalic acid
CID 158763790
2-bromo-N,N-dibutylbenzamide
CID 2843235
1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene
CID 101459435

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)pentadec-2-yn-1-one?
The IUPAC name of 1-(2-bromophenyl)pentadec-2-yn-1-one (CID 162740011) is 1-(2-bromophenyl)pentadec-2-yn-1-one.
What is the SMILES notation for 1-(2-bromophenyl)pentadec-2-yn-1-one?
The canonical SMILES for 1-(2-bromophenyl)pentadec-2-yn-1-one is CCCCCCCCCCCCC#CC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)pentadec-2-yn-1-one?
The InChIKey is AVQMLJUHNSHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21(23)19-16-14-15-17-20(19)22/h14-17H,2-12H2,1H3.
What are the key properties of 1-(2-bromophenyl)pentadec-2-yn-1-one?
1-(2-bromophenyl)pentadec-2-yn-1-one has a molecular weight of 377.37 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)pentadec-2-yn-1-one is sourced from PubChem (CID 162740011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).