3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol

C16H26O2 — CID 103459784

IUPAC3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H26O2/c1-6-13(7-2)15(17)16(18)14-9-11(4)10(3)8-12(14)5/h8-9,13,15-18H,6-7H2,1-5H3
InChIKeyJDGJPKHWUPATOQ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.44
Rot. Bonds5

About 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol

3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol (PubChem CID 103459784) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol.

Molecular Properties

Compound Name3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol
PubChem CID103459784
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H26O2/c1-6-13(7-2)15(17)16(18)14-9-11(4)10(3)8-12(14)5/h8-9,13,15-18H,6-7H2,1-5H3
InChIKeyJDGJPKHWUPATOQ-UHFFFAOYSA-N
XLogP3.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-3-ethylpentane-1,2-diol
CID 103459685
1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol
CID 107513057
2-[amino-(2,4,5-trimethylphenyl)methyl]butan-1-ol
CID 116945330
2-ethyl-N-methyl-1-(2,4,5-trimethylphenyl)butan-1-amine
CID 104990589
2-ethyl-1-(2,4,5-trimethylphenyl)propane-1,3-diamine
CID 116945487
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
1-(3,5-dimethoxyphenyl)-3-ethylpentane-1,2-diol
CID 103459693
2-amino-4-methyl-1-(2,4,5-trimethylphenyl)pentan-1-ol
CID 114078248
3-ethyl-1-(5-methylthiophen-3-yl)pentane-1,2-diol
CID 103459822
1-(4-amino-2-methylphenyl)-2-ethylbutan-1-ol
CID 163762352
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821957
2-ethyl-N'-methyl-1-(2,4,5-trimethylphenyl)propane-1,3-diamine
CID 116946494

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol?
The IUPAC name of 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol (CID 103459784) is 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol.
What is the SMILES notation for 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol?
The canonical SMILES for 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol is CCC(CC)C(O)C(O)c1cc(C)c(C)cc1C.
What is the InChIKey of 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol?
The InChIKey is JDGJPKHWUPATOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-13(7-2)15(17)16(18)14-9-11(4)10(3)8-12(14)5/h8-9,13,15-18H,6-7H2,1-5H3.
What are the key properties of 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol?
3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol has a molecular weight of 250.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol is sourced from PubChem (CID 103459784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).