lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane

C38H73Br2Li — CID 159537140

IUPAClithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane
SMILESC#CC(CCCCCC)CCCCCCCC.CCCCCCCCC(C=C(Br)Br)CCCCCC.[CH2-]CCC.[Li+]
InChIInChI=1S/C17H32Br2.C17H32.C4H9.Li/c1-3-5-7-9-10-12-14-16(15-17(18)19)13-11-8-6-4-2;1-4-7-9-11-12-14-16-17(6-3)15-13-10-8-5-2;1-3-4-2;/h15-16H,3-14H2,1-2H3;3,17H,4-5,7-16H2,1-2H3;1,3-4H2,2H3;/q;;-1;+1
InChIKeyIVCTTZVDCCOPDG-UHFFFAOYSA-N
MW696.75 g/mol
LogP12.54
Rot. Bonds26

About lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane

lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane (PubChem CID 159537140) has the molecular formula C38H73Br2Li and a molecular weight of 696.75 g/mol. Its IUPAC name is lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane.

Molecular Properties

Compound Namelithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane
PubChem CID159537140
Molecular FormulaC38H73Br2Li
Molecular Weight696.75 g/mol
Exact Mass694.42
IUPAC Namelithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane
SMILESC#CC(CCCCCC)CCCCCCCC.CCCCCCCCC(C=C(Br)Br)CCCCCC.[CH2-]CCC.[Li+]
InChIInChI=1S/C17H32Br2.C17H32.C4H9.Li/c1-3-5-7-9-10-12-14-16(15-17(18)19)13-11-8-6-4-2;1-4-7-9-11-12-14-16-17(6-3)15-13-10-8-5-2;1-3-4-2;/h15-16H,3-14H2,1-2H3;3,17H,4-5,7-16H2,1-2H3;1,3-4H2,2H3;/q;;-1;+1
InChIKeyIVCTTZVDCCOPDG-UHFFFAOYSA-N
XLogP12.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 15570330
1,1-dibromo-3-ethylhept-1-ene
CID 86711721
1,1-dibromo-3-methylnon-1-ene
CID 135202124
3-ethynylnon-1-yn-4-ol;molecular hydrogen
CID 162219513
2-methyl-4-octyltridec-2-enamide
CID 173039880
bis(octane);octane-1,1-diol;titanium(3+)
CID 87212095
2-methyl-4-propyldec-2-enoic acid
CID 173472927
(5S,6S)-hexadec-1-yne-5,6-diol
CID 11196120
dimagnesium;butane;heptane
CID 175022489
2-octyldodecanenitrile
CID 87721815
2-octadecylicosanenitrile
CID 89491101
3-bromoundecan-1-ol
CID 162349376

Frequently Asked Questions

What is the IUPAC name of lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane?
The IUPAC name of lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane (CID 159537140) is lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane.
What is the SMILES notation for lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane?
The canonical SMILES for lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane is C#CC(CCCCCC)CCCCCCCC.CCCCCCCCC(C=C(Br)Br)CCCCCC.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane?
The InChIKey is IVCTTZVDCCOPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32Br2.C17H32.C4H9.Li/c1-3-5-7-9-10-12-14-16(15-17(18)19)13-11-8-6-4-2;1-4-7-9-11-12-14-16-17(6-3)15-13-10-8-5-2;1-3-4-2;/h15-16H,3-14H2,1-2H3;3,17H,4-5,7-16H2,1-2H3;1,3-4H2,2H3;/q;;-1;+1.
What are the key properties of lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane?
lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane has a molecular weight of 696.75 g/mol, XLogP of 12.54, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane is sourced from PubChem (CID 159537140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).