benzene;ethane;methyl acetate;phenol

C19H30O3 — CID 162170522

IUPACbenzene;ethane;methyl acetate;phenol
SMILESCC.CC.COC(C)=O.Oc1ccccc1.c1ccccc1
InChIInChI=1S/C6H6O.C6H6.C3H6O2.2C2H6/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3(4)5-2;2*1-2/h1-5,7H;1-6H;1-2H3;2*1-2H3
InChIKeyZNSMITDIABJXBC-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.31
Rot. Bonds

About benzene;ethane;methyl acetate;phenol

benzene;ethane;methyl acetate;phenol (PubChem CID 162170522) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is benzene;ethane;methyl acetate;phenol.

Molecular Properties

Compound Namebenzene;ethane;methyl acetate;phenol
PubChem CID162170522
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namebenzene;ethane;methyl acetate;phenol
SMILESCC.CC.COC(C)=O.Oc1ccccc1.c1ccccc1
InChIInChI=1S/C6H6O.C6H6.C3H6O2.2C2H6/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3(4)5-2;2*1-2/h1-5,7H;1-6H;1-2H3;2*1-2H3
InChIKeyZNSMITDIABJXBC-UHFFFAOYSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methyl acetate;phenol?
The IUPAC name of benzene;ethane;methyl acetate;phenol (CID 162170522) is benzene;ethane;methyl acetate;phenol.
What is the SMILES notation for benzene;ethane;methyl acetate;phenol?
The canonical SMILES for benzene;ethane;methyl acetate;phenol is CC.CC.COC(C)=O.Oc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;methyl acetate;phenol?
The InChIKey is ZNSMITDIABJXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C6H6.C3H6O2.2C2H6/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3(4)5-2;2*1-2/h1-5,7H;1-6H;1-2H3;2*1-2H3.
What are the key properties of benzene;ethane;methyl acetate;phenol?
benzene;ethane;methyl acetate;phenol has a molecular weight of 306.45 g/mol, XLogP of 5.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methyl acetate;phenol is sourced from PubChem (CID 162170522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).