2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate

C9H14ClO4- — CID 57374948

IUPAC2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate
SMILESCCC(C(=O)[O-])C1(C)OCC(CCl)O1
InChIInChI=1S/C9H15ClO4/c1-3-7(8(11)12)9(2)13-5-6(4-10)14-9/h6-7H,3-5H2,1-2H3,(H,11,12)/p-1
InChIKeyKKCCRVMJRXAWHM-UHFFFAOYSA-M
MW221.66 g/mol
LogP0.13
Rot. Bonds4

About 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate

2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate (PubChem CID 57374948) has the molecular formula C9H14ClO4- and a molecular weight of 221.66 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate
PubChem CID57374948
Molecular FormulaC9H14ClO4-
Molecular Weight221.66 g/mol
Exact Mass221.06
IUPAC Name2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate
SMILESCCC(C(=O)[O-])C1(C)OCC(CCl)O1
InChIInChI=1S/C9H15ClO4/c1-3-7(8(11)12)9(2)13-5-6(4-10)14-9/h6-7H,3-5H2,1-2H3,(H,11,12)/p-1
InChIKeyKKCCRVMJRXAWHM-UHFFFAOYSA-M
XLogP0.13
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate?
The IUPAC name of 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate (CID 57374948) is 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate.
What is the SMILES notation for 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate?
The canonical SMILES for 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate is CCC(C(=O)[O-])C1(C)OCC(CCl)O1.
What is the InChIKey of 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate?
The InChIKey is KKCCRVMJRXAWHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15ClO4/c1-3-7(8(11)12)9(2)13-5-6(4-10)14-9/h6-7H,3-5H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate?
2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate has a molecular weight of 221.66 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]butanoate is sourced from PubChem (CID 57374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).