lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane

C31H57Br2LiO8 — CID 165033009

IUPAClithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane
SMILESC.C#CC[C@@H](OCOC)[C@@H](C)[C@@H](C=C)OCOC.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC=C(Br)Br)OCOC.[CH2-]CCC.[Li+]
InChIInChI=1S/C13H22Br2O4.C13H22O4.C4H9.CH4.Li/c1-5-11(18-8-16-3)10(2)12(19-9-17-4)6-7-13(14)15;1-6-8-13(17-10-15-5)11(3)12(7-2)16-9-14-4;1-3-4-2;;/h5,7,10-12H,1,6,8-9H2,2-4H3;1,7,11-13H,2,8-10H2,3-5H3;1,3-4H2,2H3;1H4;/q;;-1;;+1/t10-,11+,12+;11-,12+,13+;;;/m00.../s1
InChIKeyBGWSVYAJZJOXHY-YDLYMHBMSA-N
MW724.54 g/mol
LogP4.88
Rot. Bonds22

About lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane

lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane (PubChem CID 165033009) has the molecular formula C31H57Br2LiO8 and a molecular weight of 724.54 g/mol. Its IUPAC name is lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane.

Molecular Properties

Compound Namelithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane
PubChem CID165033009
Molecular FormulaC31H57Br2LiO8
Molecular Weight724.54 g/mol
Exact Mass722.26
IUPAC Namelithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane
SMILESC.C#CC[C@@H](OCOC)[C@@H](C)[C@@H](C=C)OCOC.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC=C(Br)Br)OCOC.[CH2-]CCC.[Li+]
InChIInChI=1S/C13H22Br2O4.C13H22O4.C4H9.CH4.Li/c1-5-11(18-8-16-3)10(2)12(19-9-17-4)6-7-13(14)15;1-6-8-13(17-10-15-5)11(3)12(7-2)16-9-14-4;1-3-4-2;;/h5,7,10-12H,1,6,8-9H2,2-4H3;1,7,11-13H,2,8-10H2,3-5H3;1,3-4H2,2H3;1H4;/q;;-1;;+1/t10-,11+,12+;11-,12+,13+;;;/m00.../s1
InChIKeyBGWSVYAJZJOXHY-YDLYMHBMSA-N
XLogP4.88
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne
CID 164994193
(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene
CID 165015507

Frequently Asked Questions

What is the IUPAC name of lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane?
The IUPAC name of lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane (CID 165033009) is lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane.
What is the SMILES notation for lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane?
The canonical SMILES for lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane is C.C#CC[C@@H](OCOC)[C@@H](C)[C@@H](C=C)OCOC.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC=C(Br)Br)OCOC.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane?
The InChIKey is BGWSVYAJZJOXHY-YDLYMHBMSA-N. The full InChI is InChI=1S/C13H22Br2O4.C13H22O4.C4H9.CH4.Li/c1-5-11(18-8-16-3)10(2)12(19-9-17-4)6-7-13(14)15;1-6-8-13(17-10-15-5)11(3)12(7-2)16-9-14-4;1-3-4-2;;/h5,7,10-12H,1,6,8-9H2,2-4H3;1,7,11-13H,2,8-10H2,3-5H3;1,3-4H2,2H3;1H4;/q;;-1;;+1/t10-,11+,12+;11-,12+,13+;;;/m00.../s1.
What are the key properties of lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane?
lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane has a molecular weight of 724.54 g/mol, XLogP of 4.88, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane is sourced from PubChem (CID 165033009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).