bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate

C14H18O10 — CID 59844679

IUPACbis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCC1COC(=O)O1)OCC1COC(=O)O1
InChIInChI=1S/C14H18O10/c15-11(19-5-9-7-21-13(17)23-9)3-1-2-4-12(16)20-6-10-8-22-14(18)24-10/h9-10H,1-8H2
InChIKeyUKGKGAKFLBKRHI-UHFFFAOYSA-N
MW346.29 g/mol
LogP0.70
Rot. Bonds9

About bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate

bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate (PubChem CID 59844679) has the molecular formula C14H18O10 and a molecular weight of 346.29 g/mol. Its IUPAC name is bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate
PubChem CID59844679
Molecular FormulaC14H18O10
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Namebis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCC1COC(=O)O1)OCC1COC(=O)O1
InChIInChI=1S/C14H18O10/c15-11(19-5-9-7-21-13(17)23-9)3-1-2-4-12(16)20-6-10-8-22-14(18)24-10/h9-10H,1-8H2
InChIKeyUKGKGAKFLBKRHI-UHFFFAOYSA-N
XLogP0.70
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bis(1,3-dioxolan-4-ylmethyl) hexanedioate
CID 239286
Ethyl (2-propyl-1,3-dioxolan-2-yl)acetate
CID 14505110
Hexanedioic acid bis-(2,2-dimethyl-1,3-dioxolan-4-ylmethyl) ester
CID 129660250
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl heptanoate
CID 78064357
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate
CID 102354912
1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate
CID 134835159
Methyl 2-(2-propyl-1,3-dioxolan-2-yl)acetate
CID 135011766
(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone
CID 101078668
5-[2-[3-[2-(5-Oxooxolan-2-yl)ethoxy]propoxy]ethyl]oxolan-2-one
CID 9944153
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl pentanoate
CID 14241356
5-[2-[2-[2-(5-Oxooxolan-2-yl)ethoxy]ethoxy]ethyl]oxolan-2-one
CID 21303508
6-O-ethenyl 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate
CID 53794450

Frequently Asked Questions

What is the IUPAC name of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate?
The IUPAC name of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate (CID 59844679) is bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate.
What is the SMILES notation for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate?
The canonical SMILES for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate is O=C(CCCCC(=O)OCC1COC(=O)O1)OCC1COC(=O)O1.
What is the InChIKey of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate?
The InChIKey is UKGKGAKFLBKRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O10/c15-11(19-5-9-7-21-13(17)23-9)3-1-2-4-12(16)20-6-10-8-22-14(18)24-10/h9-10H,1-8H2.
What are the key properties of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate?
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate has a molecular weight of 346.29 g/mol, XLogP of 0.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate is sourced from PubChem (CID 59844679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).