5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C23H36O3 — CID 157411109

IUPAC5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC(C)C)C3
InChIInChI=1S/C23H36O3/c1-15(2)26-23-12-8-18-20(4)9-6-10-21(5,19(24)25)17(20)7-11-22(18,14-23)13-16(23)3/h15,17-18H,3,6-14H2,1-2,4-5H3,(H,24,25)
InChIKeyBOHKLUMQMNLQMY-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.59
Rot. Bonds3

About 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 157411109) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID157411109
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC(C)C)C3
InChIInChI=1S/C23H36O3/c1-15(2)26-23-12-8-18-20(4)9-6-10-21(5,19(24)25)17(20)7-11-22(18,14-23)13-16(23)3/h15,17-18H,3,6-14H2,1-2,4-5H3,(H,24,25)
InChIKeyBOHKLUMQMNLQMY-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 158796320
(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
(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
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(1R,5R,9S,13S)-5-(2-hydroxyacetyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one;(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 167658545
[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 118584452
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4R,5S,9R,10S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 91884816
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropanoic acid
CID 134177035
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031
(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 157411109) is 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC(C)C)C3.
What is the InChIKey of 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is BOHKLUMQMNLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-15(2)26-23-12-8-18-20(4)9-6-10-21(5,19(24)25)17(20)7-11-22(18,14-23)13-16(23)3/h15,17-18H,3,6-14H2,1-2,4-5H3,(H,24,25).
What are the key properties of 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 360.54 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 157411109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).