3-methyl-2-propan-2-yloxybutane-1,1,3-triol

C8H18O4 — CID 118298782

IUPAC3-methyl-2-propan-2-yloxybutane-1,1,3-triol
SMILESCC(C)OC(C(O)O)C(C)(C)O
InChIInChI=1S/C8H18O4/c1-5(2)12-6(7(9)10)8(3,4)11/h5-7,9-11H,1-4H3
InChIKeyYFSIVNNCLNQWRD-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.14
Rot. Bonds4

About 3-methyl-2-propan-2-yloxybutane-1,1,3-triol

3-methyl-2-propan-2-yloxybutane-1,1,3-triol (PubChem CID 118298782) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yloxybutane-1,1,3-triol.

Molecular Properties

Compound Name3-methyl-2-propan-2-yloxybutane-1,1,3-triol
PubChem CID118298782
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name3-methyl-2-propan-2-yloxybutane-1,1,3-triol
SMILESCC(C)OC(C(O)O)C(C)(C)O
InChIInChI=1S/C8H18O4/c1-5(2)12-6(7(9)10)8(3,4)11/h5-7,9-11H,1-4H3
InChIKeyYFSIVNNCLNQWRD-UHFFFAOYSA-N
XLogP-0.14
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-methyl-2-propan-2-yloxybutane-1,1,3-triol?
The IUPAC name of 3-methyl-2-propan-2-yloxybutane-1,1,3-triol (CID 118298782) is 3-methyl-2-propan-2-yloxybutane-1,1,3-triol.
What is the SMILES notation for 3-methyl-2-propan-2-yloxybutane-1,1,3-triol?
The canonical SMILES for 3-methyl-2-propan-2-yloxybutane-1,1,3-triol is CC(C)OC(C(O)O)C(C)(C)O.
What is the InChIKey of 3-methyl-2-propan-2-yloxybutane-1,1,3-triol?
The InChIKey is YFSIVNNCLNQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-5(2)12-6(7(9)10)8(3,4)11/h5-7,9-11H,1-4H3.
What are the key properties of 3-methyl-2-propan-2-yloxybutane-1,1,3-triol?
3-methyl-2-propan-2-yloxybutane-1,1,3-triol has a molecular weight of 178.23 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yloxybutane-1,1,3-triol is sourced from PubChem (CID 118298782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).