2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate

C27H38O18 — CID 70640777

IUPAC2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCCCC(OC(C)COC(=O)C1COC(=O)O1)C(COC(C)COC(=O)C1COC(=O)O1)OC(C)COC(=O)C1COC(=O)O1
InChIInChI=1S/C27H38O18/c1-5-6-17(41-15(3)8-36-23(29)20-12-39-26(32)44-20)18(42-16(4)9-37-24(30)21-13-40-27(33)45-21)10-34-14(2)7-35-22(28)19-11-38-25(31)43-19/h14-21H,5-13H2,1-4H3
InChIKeyLAJWNIZRIJQSIH-UHFFFAOYSA-N
MW650.58 g/mol
LogP0.97
Rot. Bonds19

About 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate

2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 70640777) has the molecular formula C27H38O18 and a molecular weight of 650.58 g/mol. Its IUPAC name is 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID70640777
Molecular FormulaC27H38O18
Molecular Weight650.58 g/mol
Exact Mass650.21
IUPAC Name2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCCCC(OC(C)COC(=O)C1COC(=O)O1)C(COC(C)COC(=O)C1COC(=O)O1)OC(C)COC(=O)C1COC(=O)O1
InChIInChI=1S/C27H38O18/c1-5-6-17(41-15(3)8-36-23(29)20-12-39-26(32)44-20)18(42-16(4)9-37-24(30)21-13-40-27(33)45-21)10-34-14(2)7-35-22(28)19-11-38-25(31)43-19/h14-21H,5-13H2,1-4H3
InChIKeyLAJWNIZRIJQSIH-UHFFFAOYSA-N
XLogP0.97
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate (CID 70640777) is 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate is CCCC(OC(C)COC(=O)C1COC(=O)O1)C(COC(C)COC(=O)C1COC(=O)O1)OC(C)COC(=O)C1COC(=O)O1.
What is the InChIKey of 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is LAJWNIZRIJQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O18/c1-5-6-17(41-15(3)8-36-23(29)20-12-39-26(32)44-20)18(42-16(4)9-37-24(30)21-13-40-27(33)45-21)10-34-14(2)7-35-22(28)19-11-38-25(31)43-19/h14-21H,5-13H2,1-4H3.
What are the key properties of 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate?
2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 650.58 g/mol, XLogP of 0.97, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 70640777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).