lithium;tert-butylbenzene;oxolane

C14H21LiO — CID 86638313

IUPAClithium;tert-butylbenzene;oxolane
SMILESC1CCOC1.CC(C)(C)c1cc[c-]cc1.[Li+]
InChIInChI=1S/C10H13.C4H8O.Li/c1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;/h5-8H,1-3H3;1-4H2;/q-1;;+1
InChIKeyZDPYCVDJBZPCJX-UHFFFAOYSA-N
MW212.26 g/mol
LogP0.59
Rot. Bonds

About lithium;tert-butylbenzene;oxolane

lithium;tert-butylbenzene;oxolane (PubChem CID 86638313) has the molecular formula C14H21LiO and a molecular weight of 212.26 g/mol. Its IUPAC name is lithium;tert-butylbenzene;oxolane.

Molecular Properties

Compound Namelithium;tert-butylbenzene;oxolane
PubChem CID86638313
Molecular FormulaC14H21LiO
Molecular Weight212.26 g/mol
Exact Mass212.18
IUPAC Namelithium;tert-butylbenzene;oxolane
SMILESC1CCOC1.CC(C)(C)c1cc[c-]cc1.[Li+]
InChIInChI=1S/C10H13.C4H8O.Li/c1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;/h5-8H,1-3H3;1-4H2;/q-1;;+1
InChIKeyZDPYCVDJBZPCJX-UHFFFAOYSA-N
XLogP0.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Lithium 6-methylidenecyclohexa-2,4-dien-1-ide--oxolane (1/1/1)
CID 138397334
2-[1-(2-Cyclohexa-1,5-dien-1-yl-2-methylpropoxy)-2-methylpropan-2-yl]cyclohexa-1,3-diene
CID 67921648
2-[(E)-5-methoxy-4,4-dimethylpent-1-enyl]-6-methylcyclohexa-1,3-diene
CID 70252329
5-[2-(2-Methoxyethoxy)ethyl]-2,5-dimethylcyclopenta-1,3-diene
CID 89849116
2-Tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene
CID 118327825
5-Methyl-5-(propoxymethyl)cyclohexa-1,3-diene
CID 141402188
Carbanide;5-(ethoxymethyl)-5-ethylcyclopenta-1,3-diene;platinum
CID 141678833
6-(Methoxymethyl)-2,6-dimethylcyclohexa-1,3-diene
CID 141944496
ethane;1-[(E)-5-methoxy-4,4-dimethylpent-1-enyl]-3-methylcyclohexa-1,3-diene
CID 143867259
5-(Butoxymethyl)-2,5-bis(ethenyl)cyclohexa-1,3-diene
CID 150780738
5-[(1,4-Dimethylcyclohexa-2,4-dien-1-yl)methoxymethyl]-2,5-dimethylcyclohexa-1,3-diene
CID 151278669
ZINC;ethylbenzene;oxolane;iodide
CID 158337980

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butylbenzene;oxolane?
The IUPAC name of lithium;tert-butylbenzene;oxolane (CID 86638313) is lithium;tert-butylbenzene;oxolane.
What is the SMILES notation for lithium;tert-butylbenzene;oxolane?
The canonical SMILES for lithium;tert-butylbenzene;oxolane is C1CCOC1.CC(C)(C)c1cc[c-]cc1.[Li+].
What is the InChIKey of lithium;tert-butylbenzene;oxolane?
The InChIKey is ZDPYCVDJBZPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13.C4H8O.Li/c1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;/h5-8H,1-3H3;1-4H2;/q-1;;+1.
What are the key properties of lithium;tert-butylbenzene;oxolane?
lithium;tert-butylbenzene;oxolane has a molecular weight of 212.26 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butylbenzene;oxolane is sourced from PubChem (CID 86638313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).