5-chloro-1-(3-methylphenyl)pentan-2-ol

C12H17ClO — CID 66043960

IUPAC5-chloro-1-(3-methylphenyl)pentan-2-ol
SMILESCc1cccc(CC(O)CCCCl)c1
InChIInChI=1S/C12H17ClO/c1-10-4-2-5-11(8-10)9-12(14)6-3-7-13/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyKKTDZEMERAYCLM-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.92
Rot. Bonds5

About 5-chloro-1-(3-methylphenyl)pentan-2-ol

5-chloro-1-(3-methylphenyl)pentan-2-ol (PubChem CID 66043960) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 5-chloro-1-(3-methylphenyl)pentan-2-ol.

Molecular Properties

Compound Name5-chloro-1-(3-methylphenyl)pentan-2-ol
PubChem CID66043960
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name5-chloro-1-(3-methylphenyl)pentan-2-ol
SMILESCc1cccc(CC(O)CCCCl)c1
InChIInChI=1S/C12H17ClO/c1-10-4-2-5-11(8-10)9-12(14)6-3-7-13/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyKKTDZEMERAYCLM-UHFFFAOYSA-N
XLogP2.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(3-methoxyphenyl)pentan-2-ol
CID 66046833
4-(3-methylphenyl)-1-phenylbutan-2-ol
CID 63016612
1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butan-2-ol
CID 63520342
4-cyclopentyl-1-(3-methylphenyl)butan-2-ol
CID 55149919
6-(3-methylphenyl)hexan-3-ol
CID 64513249
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
1-(3-chlorophenyl)-5-methoxypentan-2-ol
CID 62608166
1-(3-methylphenyl)-3-thiophen-3-ylpropan-2-ol
CID 62608058
1-(3-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66065371
1-(3-methylphenyl)nonan-3-ol
CID 105085389
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-methylphenyl)pentan-2-ol?
The IUPAC name of 5-chloro-1-(3-methylphenyl)pentan-2-ol (CID 66043960) is 5-chloro-1-(3-methylphenyl)pentan-2-ol.
What is the SMILES notation for 5-chloro-1-(3-methylphenyl)pentan-2-ol?
The canonical SMILES for 5-chloro-1-(3-methylphenyl)pentan-2-ol is Cc1cccc(CC(O)CCCCl)c1.
What is the InChIKey of 5-chloro-1-(3-methylphenyl)pentan-2-ol?
The InChIKey is KKTDZEMERAYCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-10-4-2-5-11(8-10)9-12(14)6-3-7-13/h2,4-5,8,12,14H,3,6-7,9H2,1H3.
What are the key properties of 5-chloro-1-(3-methylphenyl)pentan-2-ol?
5-chloro-1-(3-methylphenyl)pentan-2-ol has a molecular weight of 212.72 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-methylphenyl)pentan-2-ol is sourced from PubChem (CID 66043960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).