5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate

C20H31O2- — CID 90657333

IUPAC5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
SMILESCC1(C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)[O-])C3
InChIInChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/p-1
InChIKeyKNCGYSOHQZGPKT-UHFFFAOYSA-M
MW303.47 g/mol
LogP3.79
Rot. Bonds1

About 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate

5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate (PubChem CID 90657333) has the molecular formula C20H31O2- and a molecular weight of 303.47 g/mol. Its IUPAC name is 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate.

Molecular Properties

Compound Name5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
PubChem CID90657333
Molecular FormulaC20H31O2-
Molecular Weight303.47 g/mol
Exact Mass303.23
IUPAC Name5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
SMILESCC1(C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)[O-])C3
InChIInChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/p-1
InChIKeyKNCGYSOHQZGPKT-UHFFFAOYSA-M
XLogP3.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
The IUPAC name of 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate (CID 90657333) is 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate.
What is the SMILES notation for 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
The canonical SMILES for 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate is CC1(C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)[O-])C3.
What is the InChIKey of 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
The InChIKey is KNCGYSOHQZGPKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate?
5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate has a molecular weight of 303.47 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate is sourced from PubChem (CID 90657333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).