bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate

C28H44O10 — CID 132917919

IUPACbis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
SMILESO=C(CCCCCCCC/C=C/CCCCCCCCC(=O)OCC1COC(=O)O1)OCC1COC(=O)O1
InChIInChI=1S/C28H44O10/c29-25(33-19-23-21-35-27(31)37-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26(30)34-20-24-22-36-28(32)38-24/h1-2,23-24H,3-22H2/b2-1+
InChIKeyOAOZNEDUVVUILH-OWOJBTEDSA-N
MW540.65 g/mol
LogP5.94
Rot. Bonds22

About bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate

bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate (PubChem CID 132917919) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate.

Molecular Properties

Compound Namebis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
PubChem CID132917919
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Namebis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
SMILESO=C(CCCCCCCC/C=C/CCCCCCCCC(=O)OCC1COC(=O)O1)OCC1COC(=O)O1
InChIInChI=1S/C28H44O10/c29-25(33-19-23-21-35-27(31)37-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26(30)34-20-24-22-36-28(32)38-24/h1-2,23-24H,3-22H2/b2-1+
InChIKeyOAOZNEDUVVUILH-OWOJBTEDSA-N
XLogP5.94
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.94
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate
CID 154328345
1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
CID 158834493
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
(2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate
CID 164883595

Frequently Asked Questions

What is the IUPAC name of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate?
The IUPAC name of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate (CID 132917919) is bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate.
What is the SMILES notation for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate?
The canonical SMILES for bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate is O=C(CCCCCCCC/C=C/CCCCCCCCC(=O)OCC1COC(=O)O1)OCC1COC(=O)O1.
What is the InChIKey of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate?
The InChIKey is OAOZNEDUVVUILH-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H44O10/c29-25(33-19-23-21-35-27(31)37-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26(30)34-20-24-22-36-28(32)38-24/h1-2,23-24H,3-22H2/b2-1+.
What are the key properties of bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate?
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate has a molecular weight of 540.65 g/mol, XLogP of 5.94, 22 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] (E)-icos-10-enedioate is sourced from PubChem (CID 132917919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).