4-hydroxybutyl methyl carbonate

C6H12O4 — CID 22937117

IUPAC4-hydroxybutyl methyl carbonate
SMILESCOC(=O)OCCCCO
InChIInChI=1S/C6H12O4/c1-9-6(8)10-5-3-2-4-7/h7H,2-5H2,1H3
InChIKeyLYFFZMBJYLSUTF-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.54
Rot. Bonds4

About 4-hydroxybutyl methyl carbonate

4-hydroxybutyl methyl carbonate (PubChem CID 22937117) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-hydroxybutyl methyl carbonate.

Molecular Properties

Compound Name4-hydroxybutyl methyl carbonate
PubChem CID22937117
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name4-hydroxybutyl methyl carbonate
SMILESCOC(=O)OCCCCO
InChIInChI=1S/C6H12O4/c1-9-6(8)10-5-3-2-4-7/h7H,2-5H2,1H3
InChIKeyLYFFZMBJYLSUTF-UHFFFAOYSA-N
XLogP0.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl methyl carbonate?
The IUPAC name of 4-hydroxybutyl methyl carbonate (CID 22937117) is 4-hydroxybutyl methyl carbonate.
What is the SMILES notation for 4-hydroxybutyl methyl carbonate?
The canonical SMILES for 4-hydroxybutyl methyl carbonate is COC(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl methyl carbonate?
The InChIKey is LYFFZMBJYLSUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-9-6(8)10-5-3-2-4-7/h7H,2-5H2,1H3.
What are the key properties of 4-hydroxybutyl methyl carbonate?
4-hydroxybutyl methyl carbonate has a molecular weight of 148.16 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl methyl carbonate is sourced from PubChem (CID 22937117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).