2,4-bis(3-methylphenyl)butane-1,3-diol

C18H22O2 — CID 67076649

IUPAC2,4-bis(3-methylphenyl)butane-1,3-diol
SMILESCc1cccc(CC(O)C(CO)c2cccc(C)c2)c1
InChIInChI=1S/C18H22O2/c1-13-5-3-7-15(9-13)11-18(20)17(12-19)16-8-4-6-14(2)10-16/h3-10,17-20H,11-12H2,1-2H3
InChIKeyOYFNVKGSWCBNHE-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.98
Rot. Bonds5

About 2,4-bis(3-methylphenyl)butane-1,3-diol

2,4-bis(3-methylphenyl)butane-1,3-diol (PubChem CID 67076649) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2,4-bis(3-methylphenyl)butane-1,3-diol.

Molecular Properties

Compound Name2,4-bis(3-methylphenyl)butane-1,3-diol
PubChem CID67076649
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2,4-bis(3-methylphenyl)butane-1,3-diol
SMILESCc1cccc(CC(O)C(CO)c2cccc(C)c2)c1
InChIInChI=1S/C18H22O2/c1-13-5-3-7-15(9-13)11-18(20)17(12-19)16-8-4-6-14(2)10-16/h3-10,17-20H,11-12H2,1-2H3
InChIKeyOYFNVKGSWCBNHE-UHFFFAOYSA-N
XLogP2.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)-4-(3-methylphenyl)butane-1,3-diol
CID 57190617
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
1,1-diethoxy-3-(3-methylphenyl)propan-2-ol
CID 79496151
3-ethoxy-1-(3-methylphenyl)pentan-2-ol
CID 116711208
4-methyl-1-(3-methylphenyl)-3-phenylhexan-2-ol
CID 114978141
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
1,3-bis(3-methylphenyl)propan-1-ol
CID 105077889
4-methoxy-3-methyl-1-(3-methylphenyl)butan-2-ol
CID 115625003
2-(3-methylphenyl)propan-1-ol
CID 21478686
3-(3-methylphenyl)pentan-2-ol
CID 130543430
4-amino-3-(3-methylphenyl)butan-2-ol
CID 65187843
2-(3-methylphenyl)-1-pyrimidin-5-ylethanol
CID 62491693

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-methylphenyl)butane-1,3-diol?
The IUPAC name of 2,4-bis(3-methylphenyl)butane-1,3-diol (CID 67076649) is 2,4-bis(3-methylphenyl)butane-1,3-diol.
What is the SMILES notation for 2,4-bis(3-methylphenyl)butane-1,3-diol?
The canonical SMILES for 2,4-bis(3-methylphenyl)butane-1,3-diol is Cc1cccc(CC(O)C(CO)c2cccc(C)c2)c1.
What is the InChIKey of 2,4-bis(3-methylphenyl)butane-1,3-diol?
The InChIKey is OYFNVKGSWCBNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-13-5-3-7-15(9-13)11-18(20)17(12-19)16-8-4-6-14(2)10-16/h3-10,17-20H,11-12H2,1-2H3.
What are the key properties of 2,4-bis(3-methylphenyl)butane-1,3-diol?
2,4-bis(3-methylphenyl)butane-1,3-diol has a molecular weight of 270.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-methylphenyl)butane-1,3-diol is sourced from PubChem (CID 67076649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).