15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C22H34O3 — CID 123463980

IUPAC15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OCC
InChIInChI=1S/C22H34O3/c1-5-25-18-14(2)15-7-8-17-20(3)10-6-11-21(4,19(23)24)16(20)9-12-22(17,18)13-15/h15-18H,2,5-13H2,1,3-4H3,(H,23,24)
InChIKeyTTWFEVQLRWIOHA-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.06
Rot. Bonds3

About 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 123463980) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID123463980
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OCC
InChIInChI=1S/C22H34O3/c1-5-25-18-14(2)15-7-8-17-20(3)10-6-11-21(4,19(23)24)16(20)9-12-22(17,18)13-15/h15-18H,2,5-13H2,1,3-4H3,(H,23,24)
InChIKeyTTWFEVQLRWIOHA-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.06
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

5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118547739
(1R,4S,5R,9S,10S,13R,15R)-5,9-dimethyl-14-methylidene-15-(2-methylpropanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101100660
(1S,4R,5R,9S,10S,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693890
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 5477845
(1R,4R,5R,9S,10R,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124871290
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(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
(1R,4R,5R,9S,10S,13R,15S)-15-[(2S)-2-amino-3-methylbutanoyl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163188812
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162977355
(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 100913934

Frequently Asked Questions

What is the IUPAC name of 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 123463980) is 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OCC.
What is the InChIKey of 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is TTWFEVQLRWIOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-5-25-18-14(2)15-7-8-17-20(3)10-6-11-21(4,19(23)24)16(20)9-12-22(17,18)13-15/h15-18H,2,5-13H2,1,3-4H3,(H,23,24).
What are the key properties of 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 346.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 123463980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).