bromoethane;hexadecane;pentan-2-one

C23H49BrO — CID 19601871

IUPACbromoethane;hexadecane;pentan-2-one
SMILESCCBr.CCCC(C)=O.CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34.C5H10O.C2H5Br/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-4-5(2)6;1-2-3/h3-16H2,1-2H3;3-4H2,1-2H3;2H2,1H3
InChIKeyBXHHDKZYADMYPS-UHFFFAOYSA-N
MW421.55 g/mol
LogP9.26
Rot. Bonds15

About bromoethane;hexadecane;pentan-2-one

bromoethane;hexadecane;pentan-2-one (PubChem CID 19601871) has the molecular formula C23H49BrO and a molecular weight of 421.55 g/mol. Its IUPAC name is bromoethane;hexadecane;pentan-2-one.

Molecular Properties

Compound Namebromoethane;hexadecane;pentan-2-one
PubChem CID19601871
Molecular FormulaC23H49BrO
Molecular Weight421.55 g/mol
Exact Mass420.30
IUPAC Namebromoethane;hexadecane;pentan-2-one
SMILESCCBr.CCCC(C)=O.CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34.C5H10O.C2H5Br/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-4-5(2)6;1-2-3/h3-16H2,1-2H3;3-4H2,1-2H3;2H2,1H3
InChIKeyBXHHDKZYADMYPS-UHFFFAOYSA-N
XLogP9.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 59.26
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'}

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Related Compounds

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CID 167668217
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nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
pentadecane-2,7-dione
CID 15360002
methanol;octan-2-one
CID 158579665
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CID 174910160
methane;octan-2-one
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nickel;octan-2-one
CID 174810035

Frequently Asked Questions

What is the IUPAC name of bromoethane;hexadecane;pentan-2-one?
The IUPAC name of bromoethane;hexadecane;pentan-2-one (CID 19601871) is bromoethane;hexadecane;pentan-2-one.
What is the SMILES notation for bromoethane;hexadecane;pentan-2-one?
The canonical SMILES for bromoethane;hexadecane;pentan-2-one is CCBr.CCCC(C)=O.CCCCCCCCCCCCCCCC.
What is the InChIKey of bromoethane;hexadecane;pentan-2-one?
The InChIKey is BXHHDKZYADMYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.C5H10O.C2H5Br/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-4-5(2)6;1-2-3/h3-16H2,1-2H3;3-4H2,1-2H3;2H2,1H3.
What are the key properties of bromoethane;hexadecane;pentan-2-one?
bromoethane;hexadecane;pentan-2-one has a molecular weight of 421.55 g/mol, XLogP of 9.26, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;hexadecane;pentan-2-one is sourced from PubChem (CID 19601871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).