[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate

C13H21ClO6 — CID 118047583

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate
SMILESCC1(C)OCC(C2OC(C)(C)OC2COC(=O)CCl)O1
InChIInChI=1S/C13H21ClO6/c1-12(2)17-7-9(18-12)11-8(6-16-10(15)5-14)19-13(3,4)20-11/h8-9,11H,5-7H2,1-4H3
InChIKeyGBDIGQBWVVVKAE-UHFFFAOYSA-N
MW308.76 g/mol
LogP1.44
Rot. Bonds4

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate (PubChem CID 118047583) has the molecular formula C13H21ClO6 and a molecular weight of 308.76 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate
PubChem CID118047583
Molecular FormulaC13H21ClO6
Molecular Weight308.76 g/mol
Exact Mass308.10
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate
SMILESCC1(C)OCC(C2OC(C)(C)OC2COC(=O)CCl)O1
InChIInChI=1S/C13H21ClO6/c1-12(2)17-7-9(18-12)11-8(6-16-10(15)5-14)19-13(3,4)20-11/h8-9,11H,5-7H2,1-4H3
InChIKeyGBDIGQBWVVVKAE-UHFFFAOYSA-N
XLogP1.44
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985
[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 18634361
(4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 155196447
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 118311359
propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 101115463
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049
N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 14055190
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate (CID 118047583) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate is CC1(C)OCC(C2OC(C)(C)OC2COC(=O)CCl)O1.
What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate?
The InChIKey is GBDIGQBWVVVKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO6/c1-12(2)17-7-9(18-12)11-8(6-16-10(15)5-14)19-13(3,4)20-11/h8-9,11H,5-7H2,1-4H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate has a molecular weight of 308.76 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate is sourced from PubChem (CID 118047583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).