1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol

C13H19ClO — CID 63016982

IUPAC1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO/c1-13(2,3)9-12(15)8-10-5-4-6-11(14)7-10/h4-7,12,15H,8-9H2,1-3H3
InChIKeyQRPXHWAEMJNJRU-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.68
Rot. Bonds3

About 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol

1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol (PubChem CID 63016982) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
PubChem CID63016982
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO/c1-13(2,3)9-12(15)8-10-5-4-6-11(14)7-10/h4-7,12,15H,8-9H2,1-3H3
InChIKeyQRPXHWAEMJNJRU-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
CID 63015862
1-(3-chlorophenyl)-4-methylpent-4-en-2-ol
CID 79178681
1-(3-chlorophenyl)-5-methoxyhexan-2-ol
CID 105076733
1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
CID 63900166
(2S)-3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905409
1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol
CID 115000273
[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate
CID 145114802
1-(3-chlorophenyl)pentane-2,3-diol
CID 103454691
1-(3-chlorophenyl)-3-naphthalen-2-ylpropan-2-ol
CID 105076762
1-(3-chlorophenyl)-5-methoxypentan-2-ol
CID 62608166
3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol
CID 62914608

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol (CID 63016982) is 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol?
The InChIKey is QRPXHWAEMJNJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-13(2,3)9-12(15)8-10-5-4-6-11(14)7-10/h4-7,12,15H,8-9H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol?
1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol has a molecular weight of 226.75 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 63016982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).