4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol

C18H28O2 — CID 65094719

IUPAC4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol
SMILESCOc1ccc(C2(O)CCCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28O2/c1-17(2,3)14-6-5-12-18(19,13-11-14)15-7-9-16(20-4)10-8-15/h7-10,14,19H,5-6,11-13H2,1-4H3
InChIKeyIQJGXZBJORZGRQ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.51
Rot. Bonds2

About 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol

4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol (PubChem CID 65094719) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol
PubChem CID65094719
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol
SMILESCOc1ccc(C2(O)CCCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28O2/c1-17(2,3)14-6-5-12-18(19,13-11-14)15-7-9-16(20-4)10-8-15/h7-10,14,19H,5-6,11-13H2,1-4H3
InChIKeyIQJGXZBJORZGRQ-UHFFFAOYSA-N
XLogP4.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol?
The IUPAC name of 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol (CID 65094719) is 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol?
The canonical SMILES for 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol is COc1ccc(C2(O)CCCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol?
The InChIKey is IQJGXZBJORZGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-17(2,3)14-6-5-12-18(19,13-11-14)15-7-9-16(20-4)10-8-15/h7-10,14,19H,5-6,11-13H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol?
4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol has a molecular weight of 276.42 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-ol is sourced from PubChem (CID 65094719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).