ethane-1,2-diol;phenol;1,4-xylene

C22H28O4 — CID 67830905

IUPACethane-1,2-diol;phenol;1,4-xylene
SMILESCc1ccc(C)cc1.OCCO.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C8H10.2C6H6O.C2H6O2/c1-7-3-5-8(2)6-4-7;2*7-6-4-2-1-3-5-6;3-1-2-4/h3-6H,1-2H3;2*1-5,7H;3-4H,1-2H2
InChIKeyPKPALBCUQKFPMT-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.06
Rot. Bonds1

About ethane-1,2-diol;phenol;1,4-xylene

ethane-1,2-diol;phenol;1,4-xylene (PubChem CID 67830905) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is ethane-1,2-diol;phenol;1,4-xylene.

Molecular Properties

Compound Nameethane-1,2-diol;phenol;1,4-xylene
PubChem CID67830905
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Nameethane-1,2-diol;phenol;1,4-xylene
SMILESCc1ccc(C)cc1.OCCO.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C8H10.2C6H6O.C2H6O2/c1-7-3-5-8(2)6-4-7;2*7-6-4-2-1-3-5-6;3-1-2-4/h3-6H,1-2H3;2*1-5,7H;3-4H,1-2H2
InChIKeyPKPALBCUQKFPMT-UHFFFAOYSA-N
XLogP4.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;phenol;1,4-xylene?
The IUPAC name of ethane-1,2-diol;phenol;1,4-xylene (CID 67830905) is ethane-1,2-diol;phenol;1,4-xylene.
What is the SMILES notation for ethane-1,2-diol;phenol;1,4-xylene?
The canonical SMILES for ethane-1,2-diol;phenol;1,4-xylene is Cc1ccc(C)cc1.OCCO.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of ethane-1,2-diol;phenol;1,4-xylene?
The InChIKey is PKPALBCUQKFPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C6H6O.C2H6O2/c1-7-3-5-8(2)6-4-7;2*7-6-4-2-1-3-5-6;3-1-2-4/h3-6H,1-2H3;2*1-5,7H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;phenol;1,4-xylene?
ethane-1,2-diol;phenol;1,4-xylene has a molecular weight of 356.46 g/mol, XLogP of 4.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;phenol;1,4-xylene is sourced from PubChem (CID 67830905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).