(2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate

C22H29BrO2 — CID 162932977

IUPAC(2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate
SMILESCC1CCC2C(C)(C)C(OC(=O)c3ccc(Br)cc3)C3(C)CCC12C3
InChIInChI=1S/C22H29BrO2/c1-14-5-10-17-20(2,3)19(21(4)11-12-22(14,17)13-21)25-18(24)15-6-8-16(23)9-7-15/h6-9,14,17,19H,5,10-13H2,1-4H3
InChIKeyYODAIHIUPVFADG-UHFFFAOYSA-N
MW405.38 g/mol
LogP6.24
Rot. Bonds2

About (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate

(2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate (PubChem CID 162932977) has the molecular formula C22H29BrO2 and a molecular weight of 405.38 g/mol. Its IUPAC name is (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate.

Molecular Properties

Compound Name(2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate
PubChem CID162932977
Molecular FormulaC22H29BrO2
Molecular Weight405.38 g/mol
Exact Mass404.14
IUPAC Name(2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate
SMILESCC1CCC2C(C)(C)C(OC(=O)c3ccc(Br)cc3)C3(C)CCC12C3
InChIInChI=1S/C22H29BrO2/c1-14-5-10-17-20(2,3)19(21(4)11-12-22(14,17)13-21)25-18(24)15-6-8-16(23)9-7-15/h6-9,14,17,19H,5,10-13H2,1-4H3
InChIKeyYODAIHIUPVFADG-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate?
The IUPAC name of (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate (CID 162932977) is (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate.
What is the SMILES notation for (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate?
The canonical SMILES for (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate is CC1CCC2C(C)(C)C(OC(=O)c3ccc(Br)cc3)C3(C)CCC12C3.
What is the InChIKey of (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate?
The InChIKey is YODAIHIUPVFADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrO2/c1-14-5-10-17-20(2,3)19(21(4)11-12-22(14,17)13-21)25-18(24)15-6-8-16(23)9-7-15/h6-9,14,17,19H,5,10-13H2,1-4H3.
What are the key properties of (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate?
(2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate has a molecular weight of 405.38 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate is sourced from PubChem (CID 162932977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).