4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid

C9H13ClO6 — CID 88756011

IUPAC4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid
SMILESCOC(=O)C(CC(=O)O)C(OCCl)C(C)=O
InChIInChI=1S/C9H13ClO6/c1-5(11)8(16-4-10)6(3-7(12)13)9(14)15-2/h6,8H,3-4H2,1-2H3,(H,12,13)
InChIKeyCFMIHFSFTHPCAY-UHFFFAOYSA-N
MW252.65 g/mol
LogP0.42
Rot. Bonds7

About 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid

4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid (PubChem CID 88756011) has the molecular formula C9H13ClO6 and a molecular weight of 252.65 g/mol. Its IUPAC name is 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid.

Molecular Properties

Compound Name4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid
PubChem CID88756011
Molecular FormulaC9H13ClO6
Molecular Weight252.65 g/mol
Exact Mass252.04
IUPAC Name4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid
SMILESCOC(=O)C(CC(=O)O)C(OCCl)C(C)=O
InChIInChI=1S/C9H13ClO6/c1-5(11)8(16-4-10)6(3-7(12)13)9(14)15-2/h6,8H,3-4H2,1-2H3,(H,12,13)
InChIKeyCFMIHFSFTHPCAY-UHFFFAOYSA-N
XLogP0.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid?
The IUPAC name of 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid (CID 88756011) is 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid.
What is the SMILES notation for 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid?
The canonical SMILES for 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid is COC(=O)C(CC(=O)O)C(OCCl)C(C)=O.
What is the InChIKey of 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid?
The InChIKey is CFMIHFSFTHPCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO6/c1-5(11)8(16-4-10)6(3-7(12)13)9(14)15-2/h6,8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid?
4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid has a molecular weight of 252.65 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid is sourced from PubChem (CID 88756011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).