5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one

C7H11ClO3 — CID 15495617

IUPAC5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one
SMILESCCC1(C)OC(=O)C(CCl)O1
InChIInChI=1S/C7H11ClO3/c1-3-7(2)10-5(4-8)6(9)11-7/h5H,3-4H2,1-2H3
InChIKeyPNOIJHNPYUKYHA-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.29
Rot. Bonds2

About 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one

5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one (PubChem CID 15495617) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one
PubChem CID15495617
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one
SMILESCCC1(C)OC(=O)C(CCl)O1
InChIInChI=1S/C7H11ClO3/c1-3-7(2)10-5(4-8)6(9)11-7/h5H,3-4H2,1-2H3
InChIKeyPNOIJHNPYUKYHA-UHFFFAOYSA-N
XLogP1.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloromethyl-1,3-dioxolan-4-one
CID 13524073
Methyl 3-chloro-2-methoxypropanoate
CID 12641664
2-Ethoxycarbonyloxy-propionic acid 2-(2-chloro-ethoxy)-ethyl ester
CID 129659151
(2-Chloroethyl)[(1-methoxycarbonyl)-ethyl]carbonate
CID 129660257
methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate
CID 639978
Methyl 2-(chloromethyl)-1,3-dioxolane-4-carboxylate
CID 22298245
5-(Chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 13526747
Methyl 2-acetoxy-3-chloropropanoate
CID 15736575
Ethyl 2-(2-chloroethoxy)propanoate
CID 19349346
Methyl 3-chloro-2-ethoxypropanoate
CID 55301532
(2-(Chloromethyl)-1,3-dioxolan-2-yl)methyl acetate
CID 57426437
Propanoic acid, 2-(acetyloxy)-3-chloro-, ethyl ester
CID 86007669

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one?
The IUPAC name of 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one (CID 15495617) is 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one?
The canonical SMILES for 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one is CCC1(C)OC(=O)C(CCl)O1.
What is the InChIKey of 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one?
The InChIKey is PNOIJHNPYUKYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-3-7(2)10-5(4-8)6(9)11-7/h5H,3-4H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one?
5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one has a molecular weight of 178.61 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-ethyl-2-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 15495617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).