bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate

C15H24Cl2O7 — CID 176887438

IUPACbis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate
SMILESCC1(C)OCC(C(CCl)OC(=O)OC(CCl)C2COC(C)(C)O2)O1
InChIInChI=1S/C15H24Cl2O7/c1-14(2)19-7-11(23-14)9(5-16)21-13(18)22-10(6-17)12-8-20-15(3,4)24-12/h9-12H,5-8H2,1-4H3
InChIKeyKYGPAEZNPYJBRZ-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.66
Rot. Bonds6

About bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate

bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate (PubChem CID 176887438) has the molecular formula C15H24Cl2O7 and a molecular weight of 387.26 g/mol. Its IUPAC name is bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate.

Molecular Properties

Compound Namebis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate
PubChem CID176887438
Molecular FormulaC15H24Cl2O7
Molecular Weight387.26 g/mol
Exact Mass386.09
IUPAC Namebis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate
SMILESCC1(C)OCC(C(CCl)OC(=O)OC(CCl)C2COC(C)(C)O2)O1
InChIInChI=1S/C15H24Cl2O7/c1-14(2)19-7-11(23-14)9(5-16)21-13(18)22-10(6-17)12-8-20-15(3,4)24-12/h9-12H,5-8H2,1-4H3
InChIKeyKYGPAEZNPYJBRZ-UHFFFAOYSA-N
XLogP2.66
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one
CID 174619022
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid
CID 68893918
ethyl (5S)-5-acetyloxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pentanoate
CID 129054211
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-trimethylsilylbut-3-ynyl] 2,2-dimethylpropanoate
CID 24786473
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158040346

Frequently Asked Questions

What is the IUPAC name of bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate?
The IUPAC name of bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate (CID 176887438) is bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate.
What is the SMILES notation for bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate?
The canonical SMILES for bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate is CC1(C)OCC(C(CCl)OC(=O)OC(CCl)C2COC(C)(C)O2)O1.
What is the InChIKey of bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate?
The InChIKey is KYGPAEZNPYJBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Cl2O7/c1-14(2)19-7-11(23-14)9(5-16)21-13(18)22-10(6-17)12-8-20-15(3,4)24-12/h9-12H,5-8H2,1-4H3.
What are the key properties of bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate?
bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate has a molecular weight of 387.26 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate is sourced from PubChem (CID 176887438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).