benzene;phenol;propane

C42H62O3 — CID 157176896

IUPACbenzene;phenol;propane
SMILESCCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6O.2C6H6.4C3H8/c3*7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;4*1-3-2/h3*1-5,7H;2*1-6H;4*3H2,1-2H3
InChIKeyAOCQLAPLAHZPBG-UHFFFAOYSA-N
MW614.96 g/mol
LogP13.22
Rot. Bonds

About benzene;phenol;propane

benzene;phenol;propane (PubChem CID 157176896) has the molecular formula C42H62O3 and a molecular weight of 614.96 g/mol. Its IUPAC name is benzene;phenol;propane.

Molecular Properties

Compound Namebenzene;phenol;propane
PubChem CID157176896
Molecular FormulaC42H62O3
Molecular Weight614.96 g/mol
Exact Mass614.47
IUPAC Namebenzene;phenol;propane
SMILESCCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6O.2C6H6.4C3H8/c3*7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;4*1-3-2/h3*1-5,7H;2*1-6H;4*3H2,1-2H3
InChIKeyAOCQLAPLAHZPBG-UHFFFAOYSA-N
XLogP13.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 513.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methanol;phenol;propane
CID 91268562
bis(1,1'-biphenyl);ethane;phenol;propane
CID 159973913
ethane;ethanol;phenol
CID 90945596
ethane;ethanol;phenol
CID 90921217
ethane;phenol
CID 161156308
dodecane;phenol
CID 157210063
phenol;propane;2H-triazole
CID 175597378
phenol;propane;1-propoxypropane
CID 162084226
phenol;phosphane
CID 159689182
CID 67496590
CID 67496590
molybdenum;phenol
CID 154246724
argon;phenol
CID 159678450

Frequently Asked Questions

What is the IUPAC name of benzene;phenol;propane?
The IUPAC name of benzene;phenol;propane (CID 157176896) is benzene;phenol;propane.
What is the SMILES notation for benzene;phenol;propane?
The canonical SMILES for benzene;phenol;propane is CCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;phenol;propane?
The InChIKey is AOCQLAPLAHZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6O.2C6H6.4C3H8/c3*7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;4*1-3-2/h3*1-5,7H;2*1-6H;4*3H2,1-2H3.
What are the key properties of benzene;phenol;propane?
benzene;phenol;propane has a molecular weight of 614.96 g/mol, XLogP of 13.22, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;phenol;propane is sourced from PubChem (CID 157176896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).