(6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate

C21H36O2 — CID 123946106

IUPAC(6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC1(C)C(C)CC23CC2CC1C3)C(C)(C)C
InChIInChI=1S/C21H36O2/c1-13(2)8-17(19(4,5)6)18(22)23-20(7)14(3)10-21-11-15(20)9-16(21)12-21/h13-17H,8-12H2,1-7H3
InChIKeyNXFIARCLTTYMFS-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.45
Rot. Bonds4

About (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate

(6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate (PubChem CID 123946106) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate.

Molecular Properties

Compound Name(6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate
PubChem CID123946106
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC1(C)C(C)CC23CC2CC1C3)C(C)(C)C
InChIInChI=1S/C21H36O2/c1-13(2)8-17(19(4,5)6)18(22)23-20(7)14(3)10-21-11-15(20)9-16(21)12-21/h13-17H,8-12H2,1-7H3
InChIKeyNXFIARCLTTYMFS-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate?
The IUPAC name of (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate (CID 123946106) is (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate.
What is the SMILES notation for (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate?
The canonical SMILES for (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate is CC(C)CC(C(=O)OC1(C)C(C)CC23CC2CC1C3)C(C)(C)C.
What is the InChIKey of (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate?
The InChIKey is NXFIARCLTTYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-13(2)8-17(19(4,5)6)18(22)23-20(7)14(3)10-21-11-15(20)9-16(21)12-21/h13-17H,8-12H2,1-7H3.
What are the key properties of (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate?
(6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate has a molecular weight of 320.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-tert-butyl-4-methylpentanoate is sourced from PubChem (CID 123946106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).