3-methoxybutyl carbonochloridate

C6H11ClO3 — CID 3018564

IUPAC3-methoxybutyl carbonochloridate
SMILESCOC(C)CCOC(=O)Cl
InChIInChI=1S/C6H11ClO3/c1-5(9-2)3-4-10-6(7)8/h5H,3-4H2,1-2H3
InChIKeyNMDUDAGABXHCGU-UHFFFAOYSA-N
MW166.60 g/mol
LogP1.79
Rot. Bonds4

About 3-methoxybutyl carbonochloridate

3-methoxybutyl carbonochloridate (PubChem CID 3018564) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 3-methoxybutyl carbonochloridate.

Molecular Properties

Compound Name3-methoxybutyl carbonochloridate
PubChem CID3018564
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name3-methoxybutyl carbonochloridate
SMILESCOC(C)CCOC(=O)Cl
InChIInChI=1S/C6H11ClO3/c1-5(9-2)3-4-10-6(7)8/h5H,3-4H2,1-2H3
InChIKeyNMDUDAGABXHCGU-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl carbonochloridate?
The IUPAC name of 3-methoxybutyl carbonochloridate (CID 3018564) is 3-methoxybutyl carbonochloridate.
What is the SMILES notation for 3-methoxybutyl carbonochloridate?
The canonical SMILES for 3-methoxybutyl carbonochloridate is COC(C)CCOC(=O)Cl.
What is the InChIKey of 3-methoxybutyl carbonochloridate?
The InChIKey is NMDUDAGABXHCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-5(9-2)3-4-10-6(7)8/h5H,3-4H2,1-2H3.
What are the key properties of 3-methoxybutyl carbonochloridate?
3-methoxybutyl carbonochloridate has a molecular weight of 166.60 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl carbonochloridate is sourced from PubChem (CID 3018564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).