3,4-diethylheptane-2,5-diol

C11H24O2 — CID 86084347

IUPAC3,4-diethylheptane-2,5-diol
SMILESCCC(O)C(CC)C(CC)C(C)O
InChIInChI=1S/C11H24O2/c1-5-9(8(4)12)10(6-2)11(13)7-3/h8-13H,5-7H2,1-4H3
InChIKeyRSFLYOJIODWMOQ-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.19
Rot. Bonds6

About 3,4-diethylheptane-2,5-diol

3,4-diethylheptane-2,5-diol (PubChem CID 86084347) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 3,4-diethylheptane-2,5-diol.

Molecular Properties

Compound Name3,4-diethylheptane-2,5-diol
PubChem CID86084347
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name3,4-diethylheptane-2,5-diol
SMILESCCC(O)C(CC)C(CC)C(C)O
InChIInChI=1S/C11H24O2/c1-5-9(8(4)12)10(6-2)11(13)7-3/h8-13H,5-7H2,1-4H3
InChIKeyRSFLYOJIODWMOQ-UHFFFAOYSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylheptane-2,5-diol?
The IUPAC name of 3,4-diethylheptane-2,5-diol (CID 86084347) is 3,4-diethylheptane-2,5-diol.
What is the SMILES notation for 3,4-diethylheptane-2,5-diol?
The canonical SMILES for 3,4-diethylheptane-2,5-diol is CCC(O)C(CC)C(CC)C(C)O.
What is the InChIKey of 3,4-diethylheptane-2,5-diol?
The InChIKey is RSFLYOJIODWMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-5-9(8(4)12)10(6-2)11(13)7-3/h8-13H,5-7H2,1-4H3.
What are the key properties of 3,4-diethylheptane-2,5-diol?
3,4-diethylheptane-2,5-diol has a molecular weight of 188.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylheptane-2,5-diol is sourced from PubChem (CID 86084347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).