1-methoxypropan-2-yl carbonochloridate

C5H9ClO3 — CID 13305546

IUPAC1-methoxypropan-2-yl carbonochloridate
SMILESCOCC(C)OC(=O)Cl
InChIInChI=1S/C5H9ClO3/c1-4(3-8-2)9-5(6)7/h4H,3H2,1-2H3
InChIKeyZMNJVBZJWSGGMG-UHFFFAOYSA-N
MW152.58 g/mol
LogP1.40
Rot. Bonds3

About 1-methoxypropan-2-yl carbonochloridate

1-methoxypropan-2-yl carbonochloridate (PubChem CID 13305546) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is 1-methoxypropan-2-yl carbonochloridate.

Molecular Properties

Compound Name1-methoxypropan-2-yl carbonochloridate
PubChem CID13305546
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Name1-methoxypropan-2-yl carbonochloridate
SMILESCOCC(C)OC(=O)Cl
InChIInChI=1S/C5H9ClO3/c1-4(3-8-2)9-5(6)7/h4H,3H2,1-2H3
InChIKeyZMNJVBZJWSGGMG-UHFFFAOYSA-N
XLogP1.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 51.40
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 1-methoxypropan-2-yl carbonochloridate?
The IUPAC name of 1-methoxypropan-2-yl carbonochloridate (CID 13305546) is 1-methoxypropan-2-yl carbonochloridate.
What is the SMILES notation for 1-methoxypropan-2-yl carbonochloridate?
The canonical SMILES for 1-methoxypropan-2-yl carbonochloridate is COCC(C)OC(=O)Cl.
What is the InChIKey of 1-methoxypropan-2-yl carbonochloridate?
The InChIKey is ZMNJVBZJWSGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-4(3-8-2)9-5(6)7/h4H,3H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl carbonochloridate?
1-methoxypropan-2-yl carbonochloridate has a molecular weight of 152.58 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl carbonochloridate is sourced from PubChem (CID 13305546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).