methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate

C12H20O5 — CID 59316151

IUPACmethyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate
SMILESCOC(=O)CCCCCC1OC(C)(C)OC1=O
InChIInChI=1S/C12H20O5/c1-12(2)16-9(11(14)17-12)7-5-4-6-8-10(13)15-3/h9H,4-8H2,1-3H3
InChIKeyDRAVDPWPYMLGBK-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.79
Rot. Bonds6

About methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate

methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate (PubChem CID 59316151) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate
PubChem CID59316151
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate
SMILESCOC(=O)CCCCCC1OC(C)(C)OC1=O
InChIInChI=1S/C12H20O5/c1-12(2)16-9(11(14)17-12)7-5-4-6-8-10(13)15-3/h9H,4-8H2,1-3H3
InChIKeyDRAVDPWPYMLGBK-UHFFFAOYSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate?
The IUPAC name of methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate (CID 59316151) is methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate.
What is the SMILES notation for methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate?
The canonical SMILES for methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate is COC(=O)CCCCCC1OC(C)(C)OC1=O.
What is the InChIKey of methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate?
The InChIKey is DRAVDPWPYMLGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2)16-9(11(14)17-12)7-5-4-6-8-10(13)15-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate?
methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate has a molecular weight of 244.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoate is sourced from PubChem (CID 59316151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).