lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate

C11H17LiO — CID 135050129

IUPAClithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate
SMILESC[C@@]12CCCC[C@H]1C=C([O-])CC2.[Li+]
InChIInChI=1S/C11H18O.Li/c1-11-6-3-2-4-9(11)8-10(12)5-7-11;/h8-9,12H,2-7H2,1H3;/q;+1/p-1/t9-,11-;/m0./s1
InChIKeyPMIVRSREHRTQDI-ROLPUNSJSA-M
MW172.20 g/mol
LogP-0.78
Rot. Bonds

About lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate

lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate (PubChem CID 135050129) has the molecular formula C11H17LiO and a molecular weight of 172.20 g/mol. Its IUPAC name is lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate.

Molecular Properties

Compound Namelithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate
PubChem CID135050129
Molecular FormulaC11H17LiO
Molecular Weight172.20 g/mol
Exact Mass172.14
IUPAC Namelithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate
SMILESC[C@@]12CCCC[C@H]1C=C([O-])CC2.[Li+]
InChIInChI=1S/C11H18O.Li/c1-11-6-3-2-4-9(11)8-10(12)5-7-11;/h8-9,12H,2-7H2,1H3;/q;+1/p-1/t9-,11-;/m0./s1
InChIKeyPMIVRSREHRTQDI-ROLPUNSJSA-M
XLogP-0.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate?
The IUPAC name of lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate (CID 135050129) is lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate.
What is the SMILES notation for lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate?
The canonical SMILES for lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate is C[C@@]12CCCC[C@H]1C=C([O-])CC2.[Li+].
What is the InChIKey of lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate?
The InChIKey is PMIVRSREHRTQDI-ROLPUNSJSA-M. The full InChI is InChI=1S/C11H18O.Li/c1-11-6-3-2-4-9(11)8-10(12)5-7-11;/h8-9,12H,2-7H2,1H3;/q;+1/p-1/t9-,11-;/m0./s1.
What are the key properties of lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate?
lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate has a molecular weight of 172.20 g/mol, XLogP of -0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-olate is sourced from PubChem (CID 135050129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).