4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one

C18H26O12 — CID 139406993

IUPAC4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one
SMILESCCC(COCC1COC(=O)O1)(COCC1COC(=O)O1)COCC1OCC(=O)O1
InChIInChI=1S/C18H26O12/c1-2-18(9-22-3-12-5-26-16(20)28-12,10-23-4-13-6-27-17(21)29-13)11-24-8-15-25-7-14(19)30-15/h12-13,15H,2-11H2,1H3
InChIKeyYMAJLRZEBRRNPK-UHFFFAOYSA-N
MW434.39 g/mol
LogP0.40
Rot. Bonds13

About 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one

4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one (PubChem CID 139406993) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one
PubChem CID139406993
Molecular FormulaC18H26O12
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one
SMILESCCC(COCC1COC(=O)O1)(COCC1COC(=O)O1)COCC1OCC(=O)O1
InChIInChI=1S/C18H26O12/c1-2-18(9-22-3-12-5-26-16(20)28-12,10-23-4-13-6-27-17(21)29-13)11-24-8-15-25-7-14(19)30-15/h12-13,15H,2-11H2,1H3
InChIKeyYMAJLRZEBRRNPK-UHFFFAOYSA-N
XLogP0.40
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one (CID 139406993) is 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one is CCC(COCC1COC(=O)O1)(COCC1COC(=O)O1)COCC1OCC(=O)O1.
What is the InChIKey of 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one?
The InChIKey is YMAJLRZEBRRNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O12/c1-2-18(9-22-3-12-5-26-16(20)28-12,10-23-4-13-6-27-17(21)29-13)11-24-8-15-25-7-14(19)30-15/h12-13,15H,2-11H2,1H3.
What are the key properties of 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one?
4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one has a molecular weight of 434.39 g/mol, XLogP of 0.40, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]-2-[(4-oxo-1,3-dioxolan-2-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 139406993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).