1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone

C17H22Cl2O2 — CID 102357552

IUPAC1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C(Cl)(Cl)C2(O)CCCC2)cc1
InChIInChI=1S/C17H22Cl2O2/c1-15(2,3)13-8-6-12(7-9-13)14(20)17(18,19)16(21)10-4-5-11-16/h6-9,21H,4-5,10-11H2,1-3H3
InChIKeyNVAOUXONDIESIT-UHFFFAOYSA-N
MW329.27 g/mol
LogP4.65
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone

1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone (PubChem CID 102357552) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone
PubChem CID102357552
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C(Cl)(Cl)C2(O)CCCC2)cc1
InChIInChI=1S/C17H22Cl2O2/c1-15(2,3)13-8-6-12(7-9-13)14(20)17(18,19)16(21)10-4-5-11-16/h6-9,21H,4-5,10-11H2,1-3H3
InChIKeyNVAOUXONDIESIT-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone (CID 102357552) is 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone is CC(C)(C)c1ccc(C(=O)C(Cl)(Cl)C2(O)CCCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone?
The InChIKey is NVAOUXONDIESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-15(2,3)13-8-6-12(7-9-13)14(20)17(18,19)16(21)10-4-5-11-16/h6-9,21H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone?
1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone has a molecular weight of 329.27 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2,2-dichloro-2-(1-hydroxycyclopentyl)ethanone is sourced from PubChem (CID 102357552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).