5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H28O3 — CID 3232

IUPAC5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)C23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3
InChIInChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)
InChIKeyWQBNGXOJBVBQKP-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.22
Rot. Bonds1

About 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 3232) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID3232
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)C23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3
InChIInChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)
InChIKeyWQBNGXOJBVBQKP-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 3232) is 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C(=O)C23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3.
What is the InChIKey of 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is WQBNGXOJBVBQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23).
What are the key properties of 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.22, 1 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-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 3232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).