1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine

C35H61NO2 — CID 157317278

IUPAC1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine
SMILESCC.CC.CC.CC(C)C.CC(C)C.CC(C)c1ccccc1.c1ccc2c(c1)OCO2.c1ccncc1
InChIInChI=1S/C9H12.C7H6O2.C5H5N.2C4H10.3C2H6/c1-8(2)9-6-4-3-5-7-9;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-4(2)3;3*1-2/h3-8H,1-2H3;1-4H,5H2;1-5H;2*4H,1-3H3;3*1-2H3
InChIKeyBDTGAYGEFOXIBG-UHFFFAOYSA-N
MW527.88 g/mol
LogP11.71
Rot. Bonds1

About 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine

1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine (PubChem CID 157317278) has the molecular formula C35H61NO2 and a molecular weight of 527.88 g/mol. Its IUPAC name is 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine.

Molecular Properties

Compound Name1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine
PubChem CID157317278
Molecular FormulaC35H61NO2
Molecular Weight527.88 g/mol
Exact Mass527.47
IUPAC Name1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine
SMILESCC.CC.CC.CC(C)C.CC(C)C.CC(C)c1ccccc1.c1ccc2c(c1)OCO2.c1ccncc1
InChIInChI=1S/C9H12.C7H6O2.C5H5N.2C4H10.3C2H6/c1-8(2)9-6-4-3-5-7-9;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-4(2)3;3*1-2/h3-8H,1-2H3;1-4H,5H2;1-5H;2*4H,1-3H3;3*1-2H3
InChIKeyBDTGAYGEFOXIBG-UHFFFAOYSA-N
XLogP11.71
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine?
The IUPAC name of 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine (CID 157317278) is 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine.
What is the SMILES notation for 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine?
The canonical SMILES for 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine is CC.CC.CC.CC(C)C.CC(C)C.CC(C)c1ccccc1.c1ccc2c(c1)OCO2.c1ccncc1.
What is the InChIKey of 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine?
The InChIKey is BDTGAYGEFOXIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H6O2.C5H5N.2C4H10.3C2H6/c1-8(2)9-6-4-3-5-7-9;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-4(2)3;3*1-2/h3-8H,1-2H3;1-4H,5H2;1-5H;2*4H,1-3H3;3*1-2H3.
What are the key properties of 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine?
1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine has a molecular weight of 527.88 g/mol, XLogP of 11.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine is sourced from PubChem (CID 157317278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).