5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one

C21H32O2 — CID 162817740

IUPAC5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one
SMILESCCC1(C)CC(O)C(=O)C2(C)C1CCC13C=CC(C)(CCC12)C3
InChIInChI=1S/C21H32O2/c1-5-19(3)12-14(22)17(23)20(4)15(19)7-9-21-11-10-18(2,13-21)8-6-16(20)21/h10-11,14-16,22H,5-9,12-13H2,1-4H3
InChIKeyHETYCMLUZUQZCY-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.52
Rot. Bonds1

About 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one

5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one (PubChem CID 162817740) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one.

Molecular Properties

Compound Name5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one
PubChem CID162817740
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one
SMILESCCC1(C)CC(O)C(=O)C2(C)C1CCC13C=CC(C)(CCC12)C3
InChIInChI=1S/C21H32O2/c1-5-19(3)12-14(22)17(23)20(4)15(19)7-9-21-11-10-18(2,13-21)8-6-16(20)21/h10-11,14-16,22H,5-9,12-13H2,1-4H3
InChIKeyHETYCMLUZUQZCY-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one?
The IUPAC name of 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one (CID 162817740) is 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one.
What is the SMILES notation for 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one?
The canonical SMILES for 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one is CCC1(C)CC(O)C(=O)C2(C)C1CCC13C=CC(C)(CCC12)C3.
What is the InChIKey of 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one?
The InChIKey is HETYCMLUZUQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-19(3)12-14(22)17(23)20(4)15(19)7-9-21-11-10-18(2,13-21)8-6-16(20)21/h10-11,14-16,22H,5-9,12-13H2,1-4H3.
What are the key properties of 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one?
5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one has a molecular weight of 316.49 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one is sourced from PubChem (CID 162817740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).