2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane

C34H60O2 — CID 54439334

IUPAC2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
SMILESCCC.CCC(CC)(CO)CO.CCCCCCC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20.C7H16O2.C7H16.C3H8/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-3-7(4-2,5-8)6-9;1-3-5-7-6-4-2;1-3-2/h5-12H,1-4H3;8-9H,3-6H2,1-2H3;3-7H2,1-2H3;3H2,1-2H3
InChIKeyWMYZMVFFMMPJAI-UHFFFAOYSA-N
MW500.85 g/mol
LogP9.80
Rot. Bonds10

About 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane

2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane (PubChem CID 54439334) has the molecular formula C34H60O2 and a molecular weight of 500.85 g/mol. Its IUPAC name is 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane.

Molecular Properties

Compound Name2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
PubChem CID54439334
Molecular FormulaC34H60O2
Molecular Weight500.85 g/mol
Exact Mass500.46
IUPAC Name2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
SMILESCCC.CCC(CC)(CO)CO.CCCCCCC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20.C7H16O2.C7H16.C3H8/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-3-7(4-2,5-8)6-9;1-3-5-7-6-4-2;1-3-2/h5-12H,1-4H3;8-9H,3-6H2,1-2H3;3-7H2,1-2H3;3H2,1-2H3
InChIKeyWMYZMVFFMMPJAI-UHFFFAOYSA-N
XLogP9.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
The IUPAC name of 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane (CID 54439334) is 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane.
What is the SMILES notation for 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
The canonical SMILES for 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane is CCC.CCC(CC)(CO)CO.CCCCCCC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
The InChIKey is WMYZMVFFMMPJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C7H16O2.C7H16.C3H8/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-3-7(4-2,5-8)6-9;1-3-5-7-6-4-2;1-3-2/h5-12H,1-4H3;8-9H,3-6H2,1-2H3;3-7H2,1-2H3;3H2,1-2H3.
What are the key properties of 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane has a molecular weight of 500.85 g/mol, XLogP of 9.80, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylpropane-1,3-diol;heptane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane is sourced from PubChem (CID 54439334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).