1,4-dihydroxybutyl carbonochloridate

C5H9ClO4 — CID 91112318

IUPAC1,4-dihydroxybutyl carbonochloridate
SMILESO=C(Cl)OC(O)CCCO
InChIInChI=1S/C5H9ClO4/c6-5(9)10-4(8)2-1-3-7/h4,7-8H,1-3H2
InChIKeyUJEWDFCOQOZYGL-UHFFFAOYSA-N
MW168.58 g/mol
LogP0.45
Rot. Bonds4

About 1,4-dihydroxybutyl carbonochloridate

1,4-dihydroxybutyl carbonochloridate (PubChem CID 91112318) has the molecular formula C5H9ClO4 and a molecular weight of 168.58 g/mol. Its IUPAC name is 1,4-dihydroxybutyl carbonochloridate.

Molecular Properties

Compound Name1,4-dihydroxybutyl carbonochloridate
PubChem CID91112318
Molecular FormulaC5H9ClO4
Molecular Weight168.58 g/mol
Exact Mass168.02
IUPAC Name1,4-dihydroxybutyl carbonochloridate
SMILESO=C(Cl)OC(O)CCCO
InChIInChI=1S/C5H9ClO4/c6-5(9)10-4(8)2-1-3-7/h4,7-8H,1-3H2
InChIKeyUJEWDFCOQOZYGL-UHFFFAOYSA-N
XLogP0.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxybutyl carbonochloridate?
The IUPAC name of 1,4-dihydroxybutyl carbonochloridate (CID 91112318) is 1,4-dihydroxybutyl carbonochloridate.
What is the SMILES notation for 1,4-dihydroxybutyl carbonochloridate?
The canonical SMILES for 1,4-dihydroxybutyl carbonochloridate is O=C(Cl)OC(O)CCCO.
What is the InChIKey of 1,4-dihydroxybutyl carbonochloridate?
The InChIKey is UJEWDFCOQOZYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO4/c6-5(9)10-4(8)2-1-3-7/h4,7-8H,1-3H2.
What are the key properties of 1,4-dihydroxybutyl carbonochloridate?
1,4-dihydroxybutyl carbonochloridate has a molecular weight of 168.58 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxybutyl carbonochloridate is sourced from PubChem (CID 91112318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).