4-ethylhexan-2-yloxymethanediol

C9H20O3 — CID 88778907

IUPAC4-ethylhexan-2-yloxymethanediol
SMILESCCC(CC)CC(C)OC(O)O
InChIInChI=1S/C9H20O3/c1-4-8(5-2)6-7(3)12-9(10)11/h7-11H,4-6H2,1-3H3
InChIKeyNILIOIALOMJKED-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.49
Rot. Bonds6

About 4-ethylhexan-2-yloxymethanediol

4-ethylhexan-2-yloxymethanediol (PubChem CID 88778907) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-ethylhexan-2-yloxymethanediol.

Molecular Properties

Compound Name4-ethylhexan-2-yloxymethanediol
PubChem CID88778907
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name4-ethylhexan-2-yloxymethanediol
SMILESCCC(CC)CC(C)OC(O)O
InChIInChI=1S/C9H20O3/c1-4-8(5-2)6-7(3)12-9(10)11/h7-11H,4-6H2,1-3H3
InChIKeyNILIOIALOMJKED-UHFFFAOYSA-N
XLogP1.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylhexan-2-yloxymethanediol?
The IUPAC name of 4-ethylhexan-2-yloxymethanediol (CID 88778907) is 4-ethylhexan-2-yloxymethanediol.
What is the SMILES notation for 4-ethylhexan-2-yloxymethanediol?
The canonical SMILES for 4-ethylhexan-2-yloxymethanediol is CCC(CC)CC(C)OC(O)O.
What is the InChIKey of 4-ethylhexan-2-yloxymethanediol?
The InChIKey is NILIOIALOMJKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-4-8(5-2)6-7(3)12-9(10)11/h7-11H,4-6H2,1-3H3.
What are the key properties of 4-ethylhexan-2-yloxymethanediol?
4-ethylhexan-2-yloxymethanediol has a molecular weight of 176.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhexan-2-yloxymethanediol is sourced from PubChem (CID 88778907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).