3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid

C21H28Cl2O14 — CID 157169140

IUPAC3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)Cl)COC(=O)OC1.CC1(C(=O)O)COC(=O)OC1.CC1(C(=O)OCCCCl)COC(=O)OC1
InChIInChI=1S/C9H13ClO5.C6H7ClO4.C6H8O5/c1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10;2*1-6(4(7)8)2-10-5(9)11-3-6/h2-6H2,1H3;2-3H2,1H3;2-3H2,1H3,(H,7,8)
InChIKeyANGGMKPXRJHQDS-UHFFFAOYSA-N
MW575.35 g/mol
LogP2.50
Rot. Bonds6

About 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid

3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid (PubChem CID 157169140) has the molecular formula C21H28Cl2O14 and a molecular weight of 575.35 g/mol. Its IUPAC name is 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid
PubChem CID157169140
Molecular FormulaC21H28Cl2O14
Molecular Weight575.35 g/mol
Exact Mass574.09
IUPAC Name3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)Cl)COC(=O)OC1.CC1(C(=O)O)COC(=O)OC1.CC1(C(=O)OCCCCl)COC(=O)OC1
InChIInChI=1S/C9H13ClO5.C6H7ClO4.C6H8O5/c1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10;2*1-6(4(7)8)2-10-5(9)11-3-6/h2-6H2,1H3;2-3H2,1H3;2-3H2,1H3,(H,7,8)
InChIKeyANGGMKPXRJHQDS-UHFFFAOYSA-N
XLogP2.50
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 89434638
2-(2-methoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 59608821
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 118944076
2-(2-ethoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 175304446
benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
CID 140942794
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 167311069
[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 102303855
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate
CID 58498495
1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione
CID 54321585
prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)
CID 159790585
(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 144589045
3-chloropropyl acetate;phosphane
CID 88684700

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid (CID 157169140) is 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid is CC1(C(=O)Cl)COC(=O)OC1.CC1(C(=O)O)COC(=O)OC1.CC1(C(=O)OCCCCl)COC(=O)OC1.
What is the InChIKey of 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid?
The InChIKey is ANGGMKPXRJHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO5.C6H7ClO4.C6H8O5/c1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10;2*1-6(4(7)8)2-10-5(9)11-3-6/h2-6H2,1H3;2-3H2,1H3;2-3H2,1H3,(H,7,8).
What are the key properties of 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid?
3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid has a molecular weight of 575.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 157169140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).