3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol

C9H19NO4 — CID 90287697

IUPAC3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol
SMILES[H]N=C(OC(C)C(C)O)OC(C)C(C)O
InChIInChI=1S/C9H19NO4/c1-5(11)7(3)13-9(10)14-8(4)6(2)12/h5-8,10-12H,1-4H3
InChIKeyFJCYDHOMTJVIFA-UHFFFAOYSA-N
MW205.25 g/mol
LogP0.49
Rot. Bonds4

About 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol

3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol (PubChem CID 90287697) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol.

Molecular Properties

Compound Name3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol
PubChem CID90287697
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol
SMILES[H]N=C(OC(C)C(C)O)OC(C)C(C)O
InChIInChI=1S/C9H19NO4/c1-5(11)7(3)13-9(10)14-8(4)6(2)12/h5-8,10-12H,1-4H3
InChIKeyFJCYDHOMTJVIFA-UHFFFAOYSA-N
XLogP0.49
TPSA82.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol?
The IUPAC name of 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol (CID 90287697) is 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol.
What is the SMILES notation for 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol?
The canonical SMILES for 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol is [H]N=C(OC(C)C(C)O)OC(C)C(C)O.
What is the InChIKey of 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol?
The InChIKey is FJCYDHOMTJVIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-5(11)7(3)13-9(10)14-8(4)6(2)12/h5-8,10-12H,1-4H3.
What are the key properties of 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol?
3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol has a molecular weight of 205.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol is sourced from PubChem (CID 90287697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).