(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

C19H28O2 — CID 162971493

IUPAC(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESC=C1CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)O)C3
InChIInChI=1S/C19H28O2/c1-12-4-3-8-18(2)15(12)7-9-19-10-13(5-6-16(18)19)14(11-19)17(20)21/h13-16H,1,3-11H2,2H3,(H,20,21)/t13-,14+,15-,16+,18-,19+/m1/s1
InChIKeyWMEDLAURVXZWQZ-DGUWLTKGSA-N
MW288.43 g/mol
LogP4.65
Rot. Bonds1

About (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (PubChem CID 162971493) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID162971493
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESC=C1CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)O)C3
InChIInChI=1S/C19H28O2/c1-12-4-3-8-18(2)15(12)7-9-19-10-13(5-6-16(18)19)14(11-19)17(20)21/h13-16H,1,3-11H2,2H3,(H,20,21)/t13-,14+,15-,16+,18-,19+/m1/s1
InChIKeyWMEDLAURVXZWQZ-DGUWLTKGSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The IUPAC name of (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (CID 162971493) is (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.
What is the SMILES notation for (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The canonical SMILES for (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is C=C1CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)O)C3.
What is the InChIKey of (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The InChIKey is WMEDLAURVXZWQZ-DGUWLTKGSA-N. The full InChI is InChI=1S/C19H28O2/c1-12-4-3-8-18(2)15(12)7-9-19-10-13(5-6-16(18)19)14(11-19)17(20)21/h13-16H,1,3-11H2,2H3,(H,20,21)/t13-,14+,15-,16+,18-,19+/m1/s1.
What are the key properties of (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid has a molecular weight of 288.43 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is sourced from PubChem (CID 162971493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).