4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol

C12H17ClO3 — CID 171893749

IUPAC4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
SMILESCc1c(CO)cccc1C(O)C(O)CCCl
InChIInChI=1S/C12H17ClO3/c1-8-9(7-14)3-2-4-10(8)12(16)11(15)5-6-13/h2-4,11-12,14-16H,5-7H2,1H3
InChIKeyUVMJAJSRHPJWRZ-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.51
Rot. Bonds5

About 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol

4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol (PubChem CID 171893749) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
PubChem CID171893749
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
SMILESCc1c(CO)cccc1C(O)C(O)CCCl
InChIInChI=1S/C12H17ClO3/c1-8-9(7-14)3-2-4-10(8)12(16)11(15)5-6-13/h2-4,11-12,14-16H,5-7H2,1H3
InChIKeyUVMJAJSRHPJWRZ-UHFFFAOYSA-N
XLogP1.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.51
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-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)-2-methylphenyl]propyl]acetamide
CID 170830007
4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol
CID 171894527
[3-(3-chloropropyl)-2-methylphenyl]methanol
CID 134621907
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171881170
4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol (CID 171893749) is 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol is Cc1c(CO)cccc1C(O)C(O)CCCl.
What is the InChIKey of 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol?
The InChIKey is UVMJAJSRHPJWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-8-9(7-14)3-2-4-10(8)12(16)11(15)5-6-13/h2-4,11-12,14-16H,5-7H2,1H3.
What are the key properties of 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol?
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol has a molecular weight of 244.72 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol is sourced from PubChem (CID 171893749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).