lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide

C20H38BrLiO2 — CID 174970117

IUPAClithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
SMILESC/C(=C\C(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Br-].[Li+]
InChIInChI=1S/C20H38O2.BrH.Li/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22;;/h15-18H,6-14H2,1-5H3,(H,21,22);1H;/q;;+1/p-1/b19-15+;;/t17-,18-;;/m1../s1
InChIKeyGXHRDDGZGNIHQR-MVMUQCOPSA-M
MW397.37 g/mol
LogP0.46
Rot. Bonds13

About lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide

lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide (PubChem CID 174970117) has the molecular formula C20H38BrLiO2 and a molecular weight of 397.37 g/mol. Its IUPAC name is lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide.

Molecular Properties

Compound Namelithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
PubChem CID174970117
Molecular FormulaC20H38BrLiO2
Molecular Weight397.37 g/mol
Exact Mass396.22
IUPAC Namelithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
SMILESC/C(=C\C(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Br-].[Li+]
InChIInChI=1S/C20H38O2.BrH.Li/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22;;/h15-18H,6-14H2,1-5H3,(H,21,22);1H;/q;;+1/p-1/b19-15+;;/t17-,18-;;/m1../s1
InChIKeyGXHRDDGZGNIHQR-MVMUQCOPSA-M
XLogP0.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide with MolForge

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Related Compounds

germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
CID 170924185
CID 170924185
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
3,12-dimethyltridec-2-enoic acid
CID 54254777
(E)-3,7,11,15-tetramethylhexadec-2-enoyl bromide
CID 175222711
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
N,N-bis(2-hydroxyethyl)-3,7,11,15-tetramethylhexadec-2-enamide
CID 54096321
4-hydroxy-7,11,15,19-tetramethylicosa-2,6-dien-5-one
CID 57023975
(7R,11R)-3,7,11,15-tetramethylhexadec-2-enal
CID 54256190
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enal
CID 14035235

Frequently Asked Questions

What is the IUPAC name of lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide?
The IUPAC name of lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide (CID 174970117) is lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide.
What is the SMILES notation for lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide?
The canonical SMILES for lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide is C/C(=C\C(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Br-].[Li+].
What is the InChIKey of lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide?
The InChIKey is GXHRDDGZGNIHQR-MVMUQCOPSA-M. The full InChI is InChI=1S/C20H38O2.BrH.Li/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22;;/h15-18H,6-14H2,1-5H3,(H,21,22);1H;/q;;+1/p-1/b19-15+;;/t17-,18-;;/m1../s1.
What are the key properties of lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide?
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide has a molecular weight of 397.37 g/mol, XLogP of 0.46, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide is sourced from PubChem (CID 174970117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).