lithium 2-trityloxybut-3-enylcycloheptane

C30H33LiO — CID 163796901

IUPAClithium 2-trityloxybut-3-enylcycloheptane
SMILES[H]/[C-]=C\C(CC1CCCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.[Li+]
InChIInChI=1S/C30H33O.Li/c1-2-29(24-25-16-8-3-4-9-17-25)31-30(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28;/h1-2,5-7,10-15,18-23,25,29H,3-4,8-9,16-17,24H2;/q-1;+1
InChIKeyUUHVWMLBZIZVPP-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.72
Rot. Bonds8

About lithium 2-trityloxybut-3-enylcycloheptane

lithium 2-trityloxybut-3-enylcycloheptane (PubChem CID 163796901) has the molecular formula C30H33LiO and a molecular weight of 416.53 g/mol. Its IUPAC name is lithium 2-trityloxybut-3-enylcycloheptane.

Molecular Properties

Compound Namelithium 2-trityloxybut-3-enylcycloheptane
PubChem CID163796901
Molecular FormulaC30H33LiO
Molecular Weight416.53 g/mol
Exact Mass416.27
IUPAC Namelithium 2-trityloxybut-3-enylcycloheptane
SMILES[H]/[C-]=C\C(CC1CCCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.[Li+]
InChIInChI=1S/C30H33O.Li/c1-2-29(24-25-16-8-3-4-9-17-25)31-30(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28;/h1-2,5-7,10-15,18-23,25,29H,3-4,8-9,16-17,24H2;/q-1;+1
InChIKeyUUHVWMLBZIZVPP-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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

lithium 1-trityloxyprop-2-enylcyclooctane
CID 163582226
lithium [1-cyclopentylprop-2-enoxy(diphenyl)methyl]benzene
CID 163551470
(3-iodo-1-trityloxyprop-2-enyl)cycloheptane
CID 54248080
[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene
CID 57064953
(2-cyclopentyl-1-phenylethyl)benzene
CID 138978826
[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene
CID 54522785
2-cycloheptyl-1-phenylethanamine
CID 21261900
2-cyclohexyl-1,1-diphenylethanol
CID 177391647
lithium [but-3-enoxy(diphenyl)methyl]benzene
CID 172817739
2,2-bis(benzenesulfonyl)ethylcyclooctane
CID 132937122
1-cyclohexyl-N-methyl-3-phenoxypropan-2-amine
CID 62716713
1-cycloheptyl-N-methyl-3-phenylpropan-2-amine
CID 114458143

Frequently Asked Questions

What is the IUPAC name of lithium 2-trityloxybut-3-enylcycloheptane?
The IUPAC name of lithium 2-trityloxybut-3-enylcycloheptane (CID 163796901) is lithium 2-trityloxybut-3-enylcycloheptane.
What is the SMILES notation for lithium 2-trityloxybut-3-enylcycloheptane?
The canonical SMILES for lithium 2-trityloxybut-3-enylcycloheptane is [H]/[C-]=C\C(CC1CCCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.[Li+].
What is the InChIKey of lithium 2-trityloxybut-3-enylcycloheptane?
The InChIKey is UUHVWMLBZIZVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O.Li/c1-2-29(24-25-16-8-3-4-9-17-25)31-30(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28;/h1-2,5-7,10-15,18-23,25,29H,3-4,8-9,16-17,24H2;/q-1;+1.
What are the key properties of lithium 2-trityloxybut-3-enylcycloheptane?
lithium 2-trityloxybut-3-enylcycloheptane has a molecular weight of 416.53 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-trityloxybut-3-enylcycloheptane is sourced from PubChem (CID 163796901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).