1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol

C13H19ClO2 — CID 106867632

IUPAC1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol
SMILESCCC(C)(O)C(O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H19ClO2/c1-4-13(3,16)12(15)8-10-6-5-9(2)7-11(10)14/h5-7,12,15-16H,4,8H2,1-3H3
InChIKeyDZBUCJIHXVMDDU-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.71
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol

1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol (PubChem CID 106867632) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol
PubChem CID106867632
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol
SMILESCCC(C)(O)C(O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H19ClO2/c1-4-13(3,16)12(15)8-10-6-5-9(2)7-11(10)14/h5-7,12,15-16H,4,8H2,1-3H3
InChIKeyDZBUCJIHXVMDDU-UHFFFAOYSA-N
XLogP2.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-ethyl-3-methoxypentan-2-ol
CID 106867588
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561
1-(2-chloro-4-methylphenyl)-3,3-dimethylpentan-2-amine
CID 106866597
1,2-bis(2-chloro-4-methylphenyl)ethanol
CID 106868189
1-(2-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 106867255
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-ol
CID 106867273
2-[(2-chloro-4-methylphenyl)methyl]butan-1-ol
CID 106870597
3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 106866435
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-ol
CID 106867394
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol
CID 106868167
2-(2-chloro-4-methylphenyl)-1-(2,4,6-trimethylphenyl)ethanol
CID 106866233

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol (CID 106867632) is 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol is CCC(C)(O)C(O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol?
The InChIKey is DZBUCJIHXVMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-4-13(3,16)12(15)8-10-6-5-9(2)7-11(10)14/h5-7,12,15-16H,4,8H2,1-3H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol?
1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol has a molecular weight of 242.75 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol is sourced from PubChem (CID 106867632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).