4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol

C12H17ClO3 — CID 171893737

IUPAC4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
SMILESCc1cc(C(O)C(O)CCCl)cc(C)c1O
InChIInChI=1S/C12H17ClO3/c1-7-5-9(6-8(2)11(7)15)12(16)10(14)3-4-13/h5-6,10,12,14-16H,3-4H2,1-2H3
InChIKeyJYCXDDGCKMZMFM-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol

4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol (PubChem CID 171893737) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
PubChem CID171893737
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
SMILESCc1cc(C(O)C(O)CCCl)cc(C)c1O
InChIInChI=1S/C12H17ClO3/c1-7-5-9(6-8(2)11(7)15)12(16)10(14)3-4-13/h5-6,10,12,14-16H,3-4H2,1-2H3
InChIKeyJYCXDDGCKMZMFM-UHFFFAOYSA-N
XLogP2.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)butane-1,2-diol
CID 171893750
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
4-(1-hydroxy-2-methylpropyl)-2,6-dimethylphenol
CID 145140633
5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171893773
4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
CID 11044941
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
CID 171893230
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol (CID 171893737) is 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol is Cc1cc(C(O)C(O)CCCl)cc(C)c1O.
What is the InChIKey of 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol?
The InChIKey is JYCXDDGCKMZMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-7-5-9(6-8(2)11(7)15)12(16)10(14)3-4-13/h5-6,10,12,14-16H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol?
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol has a molecular weight of 244.72 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol is sourced from PubChem (CID 171893737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).