3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)

C42H92O — CID 157253990

IUPAC3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)
SMILESCC(C(C)(C)C)C(C)(C)C.CC(C(C)(C)C)C(C)(C)C.CCC(C(C)(C)C)C(C)(C)C.CCC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24O.C11H24.2C10H22/c1-8-11(12,9(2,3)4)10(5,6)7;1-8-9(10(2,3)4)11(5,6)7;2*1-8(9(2,3)4)10(5,6)7/h12H,8H2,1-7H3;9H,8H2,1-7H3;2*8H,1-7H3
InChIKeyAWRAUNSUCDGACI-UHFFFAOYSA-N
MW613.20 g/mol
LogP14.75
Rot. Bonds2

About 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)

3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane) (PubChem CID 157253990) has the molecular formula C42H92O and a molecular weight of 613.20 g/mol. Its IUPAC name is 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane).

Molecular Properties

Compound Name3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)
PubChem CID157253990
Molecular FormulaC42H92O
Molecular Weight613.20 g/mol
Exact Mass612.71
IUPAC Name3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)
SMILESCC(C(C)(C)C)C(C)(C)C.CC(C(C)(C)C)C(C)(C)C.CCC(C(C)(C)C)C(C)(C)C.CCC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24O.C11H24.2C10H22/c1-8-11(12,9(2,3)4)10(5,6)7;1-8-9(10(2,3)4)11(5,6)7;2*1-8(9(2,3)4)10(5,6)7/h12H,8H2,1-7H3;9H,8H2,1-7H3;2*8H,1-7H3
InChIKeyAWRAUNSUCDGACI-UHFFFAOYSA-N
XLogP14.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.20
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)?
The IUPAC name of 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane) (CID 157253990) is 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane).
What is the SMILES notation for 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)?
The canonical SMILES for 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane) is CC(C(C)(C)C)C(C)(C)C.CC(C(C)(C)C)C(C)(C)C.CCC(C(C)(C)C)C(C)(C)C.CCC(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)?
The InChIKey is AWRAUNSUCDGACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O.C11H24.2C10H22/c1-8-11(12,9(2,3)4)10(5,6)7;1-8-9(10(2,3)4)11(5,6)7;2*1-8(9(2,3)4)10(5,6)7/h12H,8H2,1-7H3;9H,8H2,1-7H3;2*8H,1-7H3.
What are the key properties of 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane)?
3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane) has a molecular weight of 613.20 g/mol, XLogP of 14.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2,4,4-tetramethylpentane;3-ethyl-2,2,4,4-tetramethylpentan-3-ol;bis(2,2,3,4,4-pentamethylpentane) is sourced from PubChem (CID 157253990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).