1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane

C60H104 — CID 162289768

IUPAC1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane
SMILESCCC1CC1CC.CCC1CCC(CC)C1.CCC1CCCC1CC.CCCCC.CCc1ccc(CC)cc1.CCc1cccc(CC)c1.CCc1ccccc1CC
InChIInChI=1S/3C10H14.2C9H18.C7H14.C5H12/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-9-7-5-6-8-10(9)4-2;1-3-8-5-6-9(4-2)7-8;1-3-8-6-5-7-9(8)4-2;1-3-6-5-7(6)4-2;1-3-5-4-2/h3*5-8H,3-4H2,1-2H3;2*8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;3-5H2,1-2H3
InChIKeySTBQMELMXWJSKS-UHFFFAOYSA-N
MW825.49 g/mol
LogP19.52
Rot. Bonds14

About 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane

1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane (PubChem CID 162289768) has the molecular formula C60H104 and a molecular weight of 825.49 g/mol. Its IUPAC name is 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane.

Molecular Properties

Compound Name1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane
PubChem CID162289768
Molecular FormulaC60H104
Molecular Weight825.49 g/mol
Exact Mass824.81
IUPAC Name1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane
SMILESCCC1CC1CC.CCC1CCC(CC)C1.CCC1CCCC1CC.CCCCC.CCc1ccc(CC)cc1.CCc1cccc(CC)c1.CCc1ccccc1CC
InChIInChI=1S/3C10H14.2C9H18.C7H14.C5H12/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-9-7-5-6-8-10(9)4-2;1-3-8-5-6-9(4-2)7-8;1-3-8-6-5-7-9(8)4-2;1-3-6-5-7(6)4-2;1-3-5-4-2/h3*5-8H,3-4H2,1-2H3;2*8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;3-5H2,1-2H3
InChIKeySTBQMELMXWJSKS-UHFFFAOYSA-N
XLogP19.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.49
LogP ≤ 519.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane?
The IUPAC name of 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane (CID 162289768) is 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane.
What is the SMILES notation for 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane?
The canonical SMILES for 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane is CCC1CC1CC.CCC1CCC(CC)C1.CCC1CCCC1CC.CCCCC.CCc1ccc(CC)cc1.CCc1cccc(CC)c1.CCc1ccccc1CC.
What is the InChIKey of 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane?
The InChIKey is STBQMELMXWJSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14.2C9H18.C7H14.C5H12/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-9-7-5-6-8-10(9)4-2;1-3-8-5-6-9(4-2)7-8;1-3-8-6-5-7-9(8)4-2;1-3-6-5-7(6)4-2;1-3-5-4-2/h3*5-8H,3-4H2,1-2H3;2*8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane?
1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane has a molecular weight of 825.49 g/mol, XLogP of 19.52, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylbenzene;1,3-diethylbenzene;1,4-diethylbenzene;1,2-diethylcyclopentane;1,3-diethylcyclopentane;1,2-diethylcyclopropane;pentane is sourced from PubChem (CID 162289768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).