2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone

C19H28O2 — CID 103450069

IUPAC2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2(O)CCCCCC2)cc1
InChIInChI=1S/C19H28O2/c1-18(2,3)16-10-8-15(9-11-16)14-17(20)19(21)12-6-4-5-7-13-19/h8-11,21H,4-7,12-14H2,1-3H3
InChIKeyXNXREBSACRCQHC-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.18
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone

2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone (PubChem CID 103450069) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone
PubChem CID103450069
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2(O)CCCCCC2)cc1
InChIInChI=1S/C19H28O2/c1-18(2,3)16-10-8-15(9-11-16)14-17(20)19(21)12-6-4-5-7-13-19/h8-11,21H,4-7,12-14H2,1-3H3
InChIKeyXNXREBSACRCQHC-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone (CID 103450069) is 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone is CC(C)(C)c1ccc(CC(=O)C2(O)CCCCCC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
The InChIKey is XNXREBSACRCQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-18(2,3)16-10-8-15(9-11-16)14-17(20)19(21)12-6-4-5-7-13-19/h8-11,21H,4-7,12-14H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone has a molecular weight of 288.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone is sourced from PubChem (CID 103450069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).