1-(2,4,5-trimethylphenyl)butane-1,4-diol

C13H20O2 — CID 82470579

IUPAC1-(2,4,5-trimethylphenyl)butane-1,4-diol
SMILESCc1cc(C)c(C(O)CCCO)cc1C
InChIInChI=1S/C13H20O2/c1-9-7-11(3)12(8-10(9)2)13(15)5-4-6-14/h7-8,13-15H,4-6H2,1-3H3
InChIKeyDUPRBUSCTLOCOA-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds4

About 1-(2,4,5-trimethylphenyl)butane-1,4-diol

1-(2,4,5-trimethylphenyl)butane-1,4-diol (PubChem CID 82470579) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(2,4,5-trimethylphenyl)butane-1,4-diol.

Molecular Properties

Compound Name1-(2,4,5-trimethylphenyl)butane-1,4-diol
PubChem CID82470579
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(2,4,5-trimethylphenyl)butane-1,4-diol
SMILESCc1cc(C)c(C(O)CCCO)cc1C
InChIInChI=1S/C13H20O2/c1-9-7-11(3)12(8-10(9)2)13(15)5-4-6-14/h7-8,13-15H,4-6H2,1-3H3
InChIKeyDUPRBUSCTLOCOA-UHFFFAOYSA-N
XLogP2.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol
CID 166530640
1-(4,5-dimethoxy-2-methylphenyl)pentan-1-ol
CID 61080758
4-[1-(2,4,5-trimethylphenyl)ethylamino]butan-1-ol
CID 106840594
2-(4-methylphenyl)-1-(2,4,5-trimethylphenyl)ethanol
CID 64990344
1-(2-fluoro-4,5-dimethylphenyl)butan-1-ol
CID 83988226
1-(4-methoxy-2,5-dimethylphenyl)-4-methylpentan-1-ol
CID 113370104
1-(4,5-dimethoxy-2-methylphenyl)hexan-1-ol
CID 61080760
1-(2-chloro-4,5-dimethylphenyl)pentan-1-ol
CID 115484513
1-(2-methoxy-3,4,6-trimethylphenyl)butane-1,4-diol
CID 116861375
2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid
CID 114078427
2-(4-chlorophenyl)-1-(2,4,5-trimethylphenyl)ethanol
CID 64989886
2-amino-2-(2,4,5-trimethylphenyl)ethanol
CID 17389879

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethylphenyl)butane-1,4-diol?
The IUPAC name of 1-(2,4,5-trimethylphenyl)butane-1,4-diol (CID 82470579) is 1-(2,4,5-trimethylphenyl)butane-1,4-diol.
What is the SMILES notation for 1-(2,4,5-trimethylphenyl)butane-1,4-diol?
The canonical SMILES for 1-(2,4,5-trimethylphenyl)butane-1,4-diol is Cc1cc(C)c(C(O)CCCO)cc1C.
What is the InChIKey of 1-(2,4,5-trimethylphenyl)butane-1,4-diol?
The InChIKey is DUPRBUSCTLOCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-11(3)12(8-10(9)2)13(15)5-4-6-14/h7-8,13-15H,4-6H2,1-3H3.
What are the key properties of 1-(2,4,5-trimethylphenyl)butane-1,4-diol?
1-(2,4,5-trimethylphenyl)butane-1,4-diol has a molecular weight of 208.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethylphenyl)butane-1,4-diol is sourced from PubChem (CID 82470579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).