2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate

C14H23ClO5 — CID 91691602

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCCC1COC(C)(C)O1
InChIInChI=1S/C14H23ClO5/c1-5-14(6-2,11(15)16)12(17)18-8-7-10-9-19-13(3,4)20-10/h10H,5-9H2,1-4H3
InChIKeyKFWXYFZZFVDINY-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.64
Rot. Bonds7

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate

2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91691602) has the molecular formula C14H23ClO5 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91691602
Molecular FormulaC14H23ClO5
Molecular Weight306.79 g/mol
Exact Mass306.12
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCCC1COC(C)(C)O1
InChIInChI=1S/C14H23ClO5/c1-5-14(6-2,11(15)16)12(17)18-8-7-10-9-19-13(3,4)20-10/h10H,5-9H2,1-4H3
InChIKeyKFWXYFZZFVDINY-UHFFFAOYSA-N
XLogP2.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethylmalonic acid, monochloride, 1-tert-butyloxyprop-2-yl ester
CID 91692878
Diethylmalonic acid, monochloride, tetrahydrofurfuryl ester
CID 91695623
Diethylmalonic acid, 2-(3,3-dimethyl-2,4-oxacyclopentyl)ethyl ethyl ester
CID 91695685

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate (CID 91691602) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate is CCC(CC)(C(=O)Cl)C(=O)OCCC1COC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is KFWXYFZZFVDINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClO5/c1-5-14(6-2,11(15)16)12(17)18-8-7-10-9-19-13(3,4)20-10/h10H,5-9H2,1-4H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 306.79 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91691602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).