methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)

C45H80 — CID 158642735

IUPACmethane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)
SMILESC.C.C.C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@]1(C)C3.C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@]1(C)C3
InChIInChI=1S/2C21H34.3CH4/c2*1-15-13-21-12-8-16-18(2,3)9-6-10-20(16,5)17(21)7-11-19(15,4)14-21;;;/h2*16-17H,1,6-14H2,2-5H3;3*1H4/t2*16?,17?,19-,20-,21-;;;/m11.../s1
InChIKeyIAOZVGBLCIUGEX-GFDHUJHQSA-N
MW621.14 g/mol
LogP14.64
Rot. Bonds

About methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)

methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane) (PubChem CID 158642735) has the molecular formula C45H80 and a molecular weight of 621.14 g/mol. Its IUPAC name is methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane).

Molecular Properties

Compound Namemethane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)
PubChem CID158642735
Molecular FormulaC45H80
Molecular Weight621.14 g/mol
Exact Mass620.63
IUPAC Namemethane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)
SMILESC.C.C.C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@]1(C)C3.C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@]1(C)C3
InChIInChI=1S/2C21H34.3CH4/c2*1-15-13-21-12-8-16-18(2,3)9-6-10-20(16,5)17(21)7-11-19(15,4)14-21;;;/h2*16-17H,1,6-14H2,2-5H3;3*1H4/t2*16?,17?,19-,20-,21-;;;/m11.../s1
InChIKeyIAOZVGBLCIUGEX-GFDHUJHQSA-N
XLogP14.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid
CID 134180066
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
CID 22295346
buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322
(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047
potassium (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 72720706
(1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 167590347
(1S,4R,9R,10S,13S)-5,5,9,13-tetramethyl-14-azatetracyclo[11.2.1.01,10.04,9]hexadecane
CID 23657385
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671

Frequently Asked Questions

What is the IUPAC name of methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)?
The IUPAC name of methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane) (CID 158642735) is methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane).
What is the SMILES notation for methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)?
The canonical SMILES for methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane) is C.C.C.C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@]1(C)C3.C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@]1(C)C3.
What is the InChIKey of methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)?
The InChIKey is IAOZVGBLCIUGEX-GFDHUJHQSA-N. The full InChI is InChI=1S/2C21H34.3CH4/c2*1-15-13-21-12-8-16-18(2,3)9-6-10-20(16,5)17(21)7-11-19(15,4)14-21;;;/h2*16-17H,1,6-14H2,2-5H3;3*1H4/t2*16?,17?,19-,20-,21-;;;/m11.../s1.
What are the key properties of methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)?
methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane) has a molecular weight of 621.14 g/mol, XLogP of 14.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane) is sourced from PubChem (CID 158642735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).