1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile

C19H33NO — CID 79124063

IUPAC1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile
SMILESCC(C)(C)C1CCCC(O)(C2(C#N)CCCCCC2)CC1
InChIInChI=1S/C19H33NO/c1-17(2,3)16-9-8-13-19(21,14-10-16)18(15-20)11-6-4-5-7-12-18/h16,21H,4-14H2,1-3H3
InChIKeyTWGRSNQIEMWQAE-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.21
Rot. Bonds1

About 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile

1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile (PubChem CID 79124063) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile
PubChem CID79124063
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile
SMILESCC(C)(C)C1CCCC(O)(C2(C#N)CCCCCC2)CC1
InChIInChI=1S/C19H33NO/c1-17(2,3)16-9-8-13-19(21,14-10-16)18(15-20)11-6-4-5-7-12-18/h16,21H,4-14H2,1-3H3
InChIKeyTWGRSNQIEMWQAE-UHFFFAOYSA-N
XLogP5.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile (CID 79124063) is 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile is CC(C)(C)C1CCCC(O)(C2(C#N)CCCCCC2)CC1.
What is the InChIKey of 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile?
The InChIKey is TWGRSNQIEMWQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-17(2,3)16-9-8-13-19(21,14-10-16)18(15-20)11-6-4-5-7-12-18/h16,21H,4-14H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile?
1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile has a molecular weight of 291.48 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79124063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).