lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide

C17H22LiNO2 — CID 10401370

IUPAClithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide
SMILESC/C=C1\CC(C)(C)CCC1OC(=O)[N-]c1ccccc1.[Li+]
InChIInChI=1S/C17H23NO2.Li/c1-4-13-12-17(2,3)11-10-15(13)20-16(19)18-14-8-6-5-7-9-14;/h4-9,15H,10-12H2,1-3H3,(H,18,19);/q;+1/p-1/b13-4+;
InChIKeyPPCYEIOHOKEOKR-GAYQJXMFSA-M
MW279.31 g/mol
LogP2.36
Rot. Bonds2

About lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide

lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide (PubChem CID 10401370) has the molecular formula C17H22LiNO2 and a molecular weight of 279.31 g/mol. Its IUPAC name is lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide.

Molecular Properties

Compound Namelithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide
PubChem CID10401370
Molecular FormulaC17H22LiNO2
Molecular Weight279.31 g/mol
Exact Mass279.18
IUPAC Namelithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide
SMILESC/C=C1\CC(C)(C)CCC1OC(=O)[N-]c1ccccc1.[Li+]
InChIInChI=1S/C17H23NO2.Li/c1-4-13-12-17(2,3)11-10-15(13)20-16(19)18-14-8-6-5-7-9-14;/h4-9,15H,10-12H2,1-3H3,(H,18,19);/q;+1/p-1/b13-4+;
InChIKeyPPCYEIOHOKEOKR-GAYQJXMFSA-M
XLogP2.36
TPSA40.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium [(2E)-2-ethylidene-4,4-dimethylcyclopentyl]oxycarbonyl-phenylazanide
CID 10355489
[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate
CID 10359964
3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
CID 139774973
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 23259832
4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
CID 86606475
lithium [(E)-1-ethoxyprop-1-enyl]-phenylazanide
CID 134975769
[(1R,2Z)-2-benzylidenecyclopentyl] acetate
CID 102458631
3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117405464
(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895739
methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
CID 65084413
[(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate
CID 101392447

Frequently Asked Questions

What is the IUPAC name of lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide?
The IUPAC name of lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide (CID 10401370) is lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide.
What is the SMILES notation for lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide?
The canonical SMILES for lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide is C/C=C1\CC(C)(C)CCC1OC(=O)[N-]c1ccccc1.[Li+].
What is the InChIKey of lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide?
The InChIKey is PPCYEIOHOKEOKR-GAYQJXMFSA-M. The full InChI is InChI=1S/C17H23NO2.Li/c1-4-13-12-17(2,3)11-10-15(13)20-16(19)18-14-8-6-5-7-9-14;/h4-9,15H,10-12H2,1-3H3,(H,18,19);/q;+1/p-1/b13-4+;.
What are the key properties of lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide?
lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide has a molecular weight of 279.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(2E)-2-ethylidene-4,4-dimethylcyclohexyl]oxycarbonyl-phenylazanide is sourced from PubChem (CID 10401370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).