methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

C21H34O2 — CID 534680

IUPACmethyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CC4CCC3(CCC12)CC4C
InChIInChI=1S/C21H34O2/c1-14-13-21-10-6-15(14)12-17(21)19(2)8-5-9-20(3,18(22)23-4)16(19)7-11-21/h14-17H,5-13H2,1-4H3
InChIKeyVPXVPRIWMCYTHB-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.21
Rot. Bonds1

About methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 534680) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
PubChem CID534680
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CC4CCC3(CCC12)CC4C
InChIInChI=1S/C21H34O2/c1-14-13-21-10-6-15(14)12-17(21)19(2)8-5-9-20(3,18(22)23-4)16(19)7-11-21/h14-17H,5-13H2,1-4H3
InChIKeyVPXVPRIWMCYTHB-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

methyl (5R,9S)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 10177827
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407
methyl (1S,4S,5R,9S,10S,12R,13S,14R)-14-methoxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859337
methyl (1S,4S,5R,9S,10R,13S,14S)-14-(1,3-diazinan-2-yl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 73348782
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625
methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354629
methyl (1R,4S,5R,9S,10S,12R,13R,14S)-14-(methoxymethoxy)-5,9-dimethyl-13-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859371
methyl (1R,4S,5R,9S,10S,12S,13R,14S)-14-(methoxymethoxy)-5,9-dimethyl-13-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354638
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602

Frequently Asked Questions

What is the IUPAC name of methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (CID 534680) is methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is COC(=O)C1(C)CCCC2(C)C3CC4CCC3(CCC12)CC4C.
What is the InChIKey of methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is VPXVPRIWMCYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-14-13-21-10-6-15(14)12-17(21)19(2)8-5-9-20(3,18(22)23-4)16(19)7-11-21/h14-17H,5-13H2,1-4H3.
What are the key properties of methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 318.50 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 534680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).