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

C14H22O2 — CID 116861582

IUPAC4-(2,4,5-trimethylphenyl)pentane-1,4-diol
SMILESCc1cc(C)c(C(C)(O)CCCO)cc1C
InChIInChI=1S/C14H22O2/c1-10-8-12(3)13(9-11(10)2)14(4,16)6-5-7-15/h8-9,15-16H,5-7H2,1-4H3
InChIKeyJNZORJFMERAJGM-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.59
Rot. Bonds4

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

4-(2,4,5-trimethylphenyl)pentane-1,4-diol (PubChem CID 116861582) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(2,4,5-trimethylphenyl)pentane-1,4-diol.

Molecular Properties

Compound Name4-(2,4,5-trimethylphenyl)pentane-1,4-diol
PubChem CID116861582
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-(2,4,5-trimethylphenyl)pentane-1,4-diol
SMILESCc1cc(C)c(C(C)(O)CCCO)cc1C
InChIInChI=1S/C14H22O2/c1-10-8-12(3)13(9-11(10)2)14(4,16)6-5-7-15/h8-9,15-16H,5-7H2,1-4H3
InChIKeyJNZORJFMERAJGM-UHFFFAOYSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trimethylphenyl)pentane-1,4-diol?
The IUPAC name of 4-(2,4,5-trimethylphenyl)pentane-1,4-diol (CID 116861582) is 4-(2,4,5-trimethylphenyl)pentane-1,4-diol.
What is the SMILES notation for 4-(2,4,5-trimethylphenyl)pentane-1,4-diol?
The canonical SMILES for 4-(2,4,5-trimethylphenyl)pentane-1,4-diol is Cc1cc(C)c(C(C)(O)CCCO)cc1C.
What is the InChIKey of 4-(2,4,5-trimethylphenyl)pentane-1,4-diol?
The InChIKey is JNZORJFMERAJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-8-12(3)13(9-11(10)2)14(4,16)6-5-7-15/h8-9,15-16H,5-7H2,1-4H3.
What are the key properties of 4-(2,4,5-trimethylphenyl)pentane-1,4-diol?
4-(2,4,5-trimethylphenyl)pentane-1,4-diol has a molecular weight of 222.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trimethylphenyl)pentane-1,4-diol is sourced from PubChem (CID 116861582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).