lithium 1-trityloxyprop-2-enylcyclooctane

C30H33LiO — CID 163582226

IUPAClithium 1-trityloxyprop-2-enylcyclooctane
SMILES[H]/[C-]=C\C(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCCCC1.[Li+]
InChIInChI=1S/C30H33O.Li/c1-2-29(25-17-9-4-3-5-10-18-25)31-30(26-19-11-6-12-20-26,27-21-13-7-14-22-27)28-23-15-8-16-24-28;/h1-2,6-8,11-16,19-25,29H,3-5,9-10,17-18H2;/q-1;+1
InChIKeyAMQKARZYVZWBFW-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.72
Rot. Bonds7

About lithium 1-trityloxyprop-2-enylcyclooctane

lithium 1-trityloxyprop-2-enylcyclooctane (PubChem CID 163582226) has the molecular formula C30H33LiO and a molecular weight of 416.53 g/mol. Its IUPAC name is lithium 1-trityloxyprop-2-enylcyclooctane.

Molecular Properties

Compound Namelithium 1-trityloxyprop-2-enylcyclooctane
PubChem CID163582226
Molecular FormulaC30H33LiO
Molecular Weight416.53 g/mol
Exact Mass416.27
IUPAC Namelithium 1-trityloxyprop-2-enylcyclooctane
SMILES[H]/[C-]=C\C(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCCCC1.[Li+]
InChIInChI=1S/C30H33O.Li/c1-2-29(25-17-9-4-3-5-10-18-25)31-30(26-19-11-6-12-20-26,27-21-13-7-14-22-27)28-23-15-8-16-24-28;/h1-2,6-8,11-16,19-25,29H,3-5,9-10,17-18H2;/q-1;+1
InChIKeyAMQKARZYVZWBFW-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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lithium [but-3-enoxy(diphenyl)methyl]benzene
CID 172817739
1-cyclohexyl-N,2-diethyl-2-phenylbutan-1-amine
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1-[(S)-cyclohexyl(phenyl)methyl]sulfonylpiperidine
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CID 63418081

Frequently Asked Questions

What is the IUPAC name of lithium 1-trityloxyprop-2-enylcyclooctane?
The IUPAC name of lithium 1-trityloxyprop-2-enylcyclooctane (CID 163582226) is lithium 1-trityloxyprop-2-enylcyclooctane.
What is the SMILES notation for lithium 1-trityloxyprop-2-enylcyclooctane?
The canonical SMILES for lithium 1-trityloxyprop-2-enylcyclooctane is [H]/[C-]=C\C(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCCCC1.[Li+].
What is the InChIKey of lithium 1-trityloxyprop-2-enylcyclooctane?
The InChIKey is AMQKARZYVZWBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O.Li/c1-2-29(25-17-9-4-3-5-10-18-25)31-30(26-19-11-6-12-20-26,27-21-13-7-14-22-27)28-23-15-8-16-24-28;/h1-2,6-8,11-16,19-25,29H,3-5,9-10,17-18H2;/q-1;+1.
What are the key properties of lithium 1-trityloxyprop-2-enylcyclooctane?
lithium 1-trityloxyprop-2-enylcyclooctane has a molecular weight of 416.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-trityloxyprop-2-enylcyclooctane is sourced from PubChem (CID 163582226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).