2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate

C7H10Cl2O4 — CID 13245070

IUPAC2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate
SMILESCC(CCl)C(=O)OCCOC(=O)Cl
InChIInChI=1S/C7H10Cl2O4/c1-5(4-8)6(10)12-2-3-13-7(9)11/h5H,2-4H2,1H3
InChIKeyNPHUJEVPVWRPJK-UHFFFAOYSA-N
MW229.06 g/mol
LogP1.78
Rot. Bonds5

About 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate

2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate (PubChem CID 13245070) has the molecular formula C7H10Cl2O4 and a molecular weight of 229.06 g/mol. Its IUPAC name is 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate.

Molecular Properties

Compound Name2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate
PubChem CID13245070
Molecular FormulaC7H10Cl2O4
Molecular Weight229.06 g/mol
Exact Mass228.00
IUPAC Name2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate
SMILESCC(CCl)C(=O)OCCOC(=O)Cl
InChIInChI=1S/C7H10Cl2O4/c1-5(4-8)6(10)12-2-3-13-7(9)11/h5H,2-4H2,1H3
InChIKeyNPHUJEVPVWRPJK-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749
2-butoxyethyl 3-chloro-2-methylpropanoate
CID 175064019
2-isocyanatoethyl 3-chloro-2-methylpropanoate
CID 86067354
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-(2-oxopropoxy)ethyl carbonochloridate
CID 165028645
2-methoxyethyl 2,4-dimethylpentanoate
CID 142740017
[(2R)-4-carbonochloridoyloxybutan-2-yl] butanoate
CID 151730511
3-methylheptyl carbonochloridate
CID 20702686
chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol
CID 160742921
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
2-fluoroethyl carbonochloridate
CID 10017
propyl (2R)-2-methylbutanoate
CID 86306230

Frequently Asked Questions

What is the IUPAC name of 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate?
The IUPAC name of 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate (CID 13245070) is 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate.
What is the SMILES notation for 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate?
The canonical SMILES for 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate is CC(CCl)C(=O)OCCOC(=O)Cl.
What is the InChIKey of 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate?
The InChIKey is NPHUJEVPVWRPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O4/c1-5(4-8)6(10)12-2-3-13-7(9)11/h5H,2-4H2,1H3.
What are the key properties of 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate?
2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate has a molecular weight of 229.06 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonochloridoyloxyethyl 3-chloro-2-methylpropanoate is sourced from PubChem (CID 13245070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).