4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol

C27H40O — CID 53353535

IUPAC4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
SMILESCc1cc(C2CC3CCC2(C)C3(C)C)c(O)c(C2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C27H40O/c1-16-12-19(21-14-17-8-10-26(21,6)24(17,2)3)23(28)20(13-16)22-15-18-9-11-27(22,7)25(18,4)5/h12-13,17-18,21-22,28H,8-11,14-15H2,1-7H3
InChIKeyRQOGXGGBUXACEE-UHFFFAOYSA-N
MW380.62 g/mol
LogP7.56
Rot. Bonds2

About 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol

4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol (PubChem CID 53353535) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol.

Molecular Properties

Compound Name4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
PubChem CID53353535
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
SMILESCc1cc(C2CC3CCC2(C)C3(C)C)c(O)c(C2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C27H40O/c1-16-12-19(21-14-17-8-10-26(21,6)24(17,2)3)23(28)20(13-16)22-15-18-9-11-27(22,7)25(18,4)5/h12-13,17-18,21-22,28H,8-11,14-15H2,1-7H3
InChIKeyRQOGXGGBUXACEE-UHFFFAOYSA-N
XLogP7.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The IUPAC name of 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol (CID 53353535) is 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol.
What is the SMILES notation for 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The canonical SMILES for 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol is Cc1cc(C2CC3CCC2(C)C3(C)C)c(O)c(C2CC3CCC2(C)C3(C)C)c1.
What is the InChIKey of 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The InChIKey is RQOGXGGBUXACEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O/c1-16-12-19(21-14-17-8-10-26(21,6)24(17,2)3)23(28)20(13-16)22-15-18-9-11-27(22,7)25(18,4)5/h12-13,17-18,21-22,28H,8-11,14-15H2,1-7H3.
What are the key properties of 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol has a molecular weight of 380.62 g/mol, XLogP of 7.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol is sourced from PubChem (CID 53353535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).