3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane

C22H48O2 — CID 142112018

IUPAC3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane
SMILESCCC(CC)C(O)(CC)CC.CCC(CC)OC(CC)(CC)CC
InChIInChI=1S/C12H26O.C10H22O/c1-6-11(7-2)13-12(8-3,9-4)10-5;1-5-9(6-2)10(11,7-3)8-4/h11H,6-10H2,1-5H3;9,11H,5-8H2,1-4H3
InChIKeySKKYNHOYIMTEIR-UHFFFAOYSA-N
MW344.62 g/mol
LogP7.13
Rot. Bonds12

About 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane

3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane (PubChem CID 142112018) has the molecular formula C22H48O2 and a molecular weight of 344.62 g/mol. Its IUPAC name is 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane.

Molecular Properties

Compound Name3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane
PubChem CID142112018
Molecular FormulaC22H48O2
Molecular Weight344.62 g/mol
Exact Mass344.37
IUPAC Name3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane
SMILESCCC(CC)C(O)(CC)CC.CCC(CC)OC(CC)(CC)CC
InChIInChI=1S/C12H26O.C10H22O/c1-6-11(7-2)13-12(8-3,9-4)10-5;1-5-9(6-2)10(11,7-3)8-4/h11H,6-10H2,1-5H3;9,11H,5-8H2,1-4H3
InChIKeySKKYNHOYIMTEIR-UHFFFAOYSA-N
XLogP7.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.62
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane?
The IUPAC name of 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane (CID 142112018) is 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane.
What is the SMILES notation for 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane?
The canonical SMILES for 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane is CCC(CC)C(O)(CC)CC.CCC(CC)OC(CC)(CC)CC.
What is the InChIKey of 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane?
The InChIKey is SKKYNHOYIMTEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C10H22O/c1-6-11(7-2)13-12(8-3,9-4)10-5;1-5-9(6-2)10(11,7-3)8-4/h11H,6-10H2,1-5H3;9,11H,5-8H2,1-4H3.
What are the key properties of 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane?
3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane has a molecular weight of 344.62 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylhexan-3-ol;3-ethyl-3-pentan-3-yloxypentane is sourced from PubChem (CID 142112018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).