[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate

C45H72O5 — CID 102075941

IUPAC[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate
SMILESCCCCCCCC(C)CCCCCCCCC(C)C(=O)OC1=C(C)C(=O)O/C1=C\[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1
InChIInChI=1S/C45H72O5/c1-8-9-10-13-16-22-35(2)23-17-14-11-12-15-18-29-39(6)44(46)50-43-40(7)45(47)49-42(43)33-38(5)28-20-26-36(3)24-19-25-37(4)27-21-30-41-31-32-48-34-41/h24,27,31-35,38-39H,8-23,25-26,28-30H2,1-7H3/b36-24+,37-27+,42-33-/t35?,38-,39?/m0/s1
InChIKeyQBJKCKCMMTXZGR-UREHIDJQSA-N
MW693.07 g/mol
LogP13.70
Rot. Bonds28

About [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate

[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate (PubChem CID 102075941) has the molecular formula C45H72O5 and a molecular weight of 693.07 g/mol. Its IUPAC name is [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate
PubChem CID102075941
Molecular FormulaC45H72O5
Molecular Weight693.07 g/mol
Exact Mass692.54
IUPAC Name[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate
SMILESCCCCCCCC(C)CCCCCCCCC(C)C(=O)OC1=C(C)C(=O)O/C1=C\[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1
InChIInChI=1S/C45H72O5/c1-8-9-10-13-16-22-35(2)23-17-14-11-12-15-18-29-39(6)44(46)50-43-40(7)45(47)49-42(43)33-38(5)28-20-26-36(3)24-19-25-37(4)27-21-30-41-31-32-48-34-41/h24,27,31-35,38-39H,8-23,25-26,28-30H2,1-7H3/b36-24+,37-27+,42-33-/t35?,38-,39?/m0/s1
InChIKeyQBJKCKCMMTXZGR-UREHIDJQSA-N
XLogP13.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.07
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate?
The IUPAC name of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate (CID 102075941) is [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate.
What is the SMILES notation for [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate?
The canonical SMILES for [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate is CCCCCCCC(C)CCCCCCCCC(C)C(=O)OC1=C(C)C(=O)O/C1=C\[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1.
What is the InChIKey of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate?
The InChIKey is QBJKCKCMMTXZGR-UREHIDJQSA-N. The full InChI is InChI=1S/C45H72O5/c1-8-9-10-13-16-22-35(2)23-17-14-11-12-15-18-29-39(6)44(46)50-43-40(7)45(47)49-42(43)33-38(5)28-20-26-36(3)24-19-25-37(4)27-21-30-41-31-32-48-34-41/h24,27,31-35,38-39H,8-23,25-26,28-30H2,1-7H3/b36-24+,37-27+,42-33-/t35?,38-,39?/m0/s1.
What are the key properties of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate?
[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate has a molecular weight of 693.07 g/mol, XLogP of 13.70, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate is sourced from PubChem (CID 102075941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).