4-(3,4-dimethylphenyl)butane-1,2-diol

C12H18O2 — CID 83927957

IUPAC4-(3,4-dimethylphenyl)butane-1,2-diol
SMILESCc1ccc(CCC(O)CO)cc1C
InChIInChI=1S/C12H18O2/c1-9-3-4-11(7-10(9)2)5-6-12(14)8-13/h3-4,7,12-14H,5-6,8H2,1-2H3
InChIKeyMPJUHVNIGUWARJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.59
Rot. Bonds4

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

4-(3,4-dimethylphenyl)butane-1,2-diol (PubChem CID 83927957) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)butane-1,2-diol
PubChem CID83927957
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-(3,4-dimethylphenyl)butane-1,2-diol
SMILESCc1ccc(CCC(O)CO)cc1C
InChIInChI=1S/C12H18O2/c1-9-3-4-11(7-10(9)2)5-6-12(14)8-13/h3-4,7,12-14H,5-6,8H2,1-2H3
InChIKeyMPJUHVNIGUWARJ-UHFFFAOYSA-N
XLogP1.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butan-2-ol
CID 63520342
(2S)-4-(3,4-dimethylphenyl)butan-2-amine
CID 42077524
1-(4-fluoro-3-methylphenyl)pentan-3-ol
CID 64515114
1-cyclopropyl-4-(3,4-dimethylphenyl)butan-1-ol
CID 64515372
4-(3-bromopentyl)-1,2-dimethylbenzene
CID 63472190
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
1-amino-4-(4-chloro-3-methylphenyl)butan-2-ol
CID 83937420
1-(3-chloro-4-methylphenyl)hexan-3-ol
CID 107561010
1-amino-4-(4-bromo-3-methylphenyl)butan-2-ol
CID 83936347
4-(4-prop-1-en-2-ylphenyl)butane-1,2-diol
CID 139983559
4-(3-chloro-4,4-dimethylpentyl)-1,2-dimethylbenzene
CID 63460377
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)butane-1,2-diol?
The IUPAC name of 4-(3,4-dimethylphenyl)butane-1,2-diol (CID 83927957) is 4-(3,4-dimethylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-(3,4-dimethylphenyl)butane-1,2-diol?
The canonical SMILES for 4-(3,4-dimethylphenyl)butane-1,2-diol is Cc1ccc(CCC(O)CO)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)butane-1,2-diol?
The InChIKey is MPJUHVNIGUWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-3-4-11(7-10(9)2)5-6-12(14)8-13/h3-4,7,12-14H,5-6,8H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)butane-1,2-diol?
4-(3,4-dimethylphenyl)butane-1,2-diol has a molecular weight of 194.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)butane-1,2-diol is sourced from PubChem (CID 83927957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).