5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid

C20H28O3 — CID 73210181

IUPAC5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
SMILESCC1(C(=O)O)CCCC2(C)C1CCC13CC4C(CC12)C4(C)C3=O
InChIInChI=1S/C20H28O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-14H,4-10H2,1-3H3,(H,22,23)
InChIKeyUGBZTWXBAZGOFM-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.91
Rot. Bonds1

About 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid

5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid (PubChem CID 73210181) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
PubChem CID73210181
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
SMILESCC1(C(=O)O)CCCC2(C)C1CCC13CC4C(CC12)C4(C)C3=O
InChIInChI=1S/C20H28O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-14H,4-10H2,1-3H3,(H,22,23)
InChIKeyUGBZTWXBAZGOFM-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
(1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10403489
(1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23260141
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1R,4S,5R,9R,10S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 138113852
(9R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51019424
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859325
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
(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
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892

Frequently Asked Questions

What is the IUPAC name of 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
The IUPAC name of 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid (CID 73210181) is 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid.
What is the SMILES notation for 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
The canonical SMILES for 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid is CC1(C(=O)O)CCCC2(C)C1CCC13CC4C(CC12)C4(C)C3=O.
What is the InChIKey of 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
The InChIKey is UGBZTWXBAZGOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-14H,4-10H2,1-3H3,(H,22,23).
What are the key properties of 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid is sourced from PubChem (CID 73210181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).