1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol

C18H28O — CID 65147243

IUPAC1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol
SMILESCC(C)(C)c1ccc(CC2(O)CCCCCC2)cc1
InChIInChI=1S/C18H28O/c1-17(2,3)16-10-8-15(9-11-16)14-18(19)12-6-4-5-7-13-18/h8-11,19H,4-7,12-14H2,1-3H3
InChIKeyRBQDRVPGGZNEFZ-UHFFFAOYSA-N
MW260.42 g/mol
LogP4.61
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol

1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol (PubChem CID 65147243) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol
PubChem CID65147243
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol
SMILESCC(C)(C)c1ccc(CC2(O)CCCCCC2)cc1
InChIInChI=1S/C18H28O/c1-17(2,3)16-10-8-15(9-11-16)14-18(19)12-6-4-5-7-13-18/h8-11,19H,4-7,12-14H2,1-3H3
InChIKeyRBQDRVPGGZNEFZ-UHFFFAOYSA-N
XLogP4.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol (CID 65147243) is 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol is CC(C)(C)c1ccc(CC2(O)CCCCCC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol?
The InChIKey is RBQDRVPGGZNEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-17(2,3)16-10-8-15(9-11-16)14-18(19)12-6-4-5-7-13-18/h8-11,19H,4-7,12-14H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol?
1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol has a molecular weight of 260.42 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65147243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).