methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate

C25H34O7 — CID 20847576

IUPACmethyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC(=O)/C=C/C=C/C=C/C=C/C(OC(C)=O)=C(\OC(C)=O)C(=O)OC
InChIInChI=1S/C25H34O7/c1-5-6-7-8-11-14-17-22(28)18-15-12-9-10-13-16-19-23(31-20(2)26)24(25(29)30-4)32-21(3)27/h9-10,12-13,15-16,18-19H,5-8,11,14,17H2,1-4H3/b12-9+,13-10+,18-15+,19-16+,24-23+
InChIKeyYPAOMPWSKSVTDL-PRFVDISXSA-N
MW446.54 g/mol
LogP5.04
Rot. Bonds15

About methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate

methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate (PubChem CID 20847576) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate
PubChem CID20847576
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Namemethyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC(=O)/C=C/C=C/C=C/C=C/C(OC(C)=O)=C(\OC(C)=O)C(=O)OC
InChIInChI=1S/C25H34O7/c1-5-6-7-8-11-14-17-22(28)18-15-12-9-10-13-16-19-23(31-20(2)26)24(25(29)30-4)32-21(3)27/h9-10,12-13,15-16,18-19H,5-8,11,14,17H2,1-4H3/b12-9+,13-10+,18-15+,19-16+,24-23+
InChIKeyYPAOMPWSKSVTDL-PRFVDISXSA-N
XLogP5.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate?
The IUPAC name of methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate (CID 20847576) is methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate is CCCCCCCCC(=O)/C=C/C=C/C=C/C=C/C(OC(C)=O)=C(\OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate?
The InChIKey is YPAOMPWSKSVTDL-PRFVDISXSA-N. The full InChI is InChI=1S/C25H34O7/c1-5-6-7-8-11-14-17-22(28)18-15-12-9-10-13-16-19-23(31-20(2)26)24(25(29)30-4)32-21(3)27/h9-10,12-13,15-16,18-19H,5-8,11,14,17H2,1-4H3/b12-9+,13-10+,18-15+,19-16+,24-23+.
What are the key properties of methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate?
methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate has a molecular weight of 446.54 g/mol, XLogP of 5.04, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E,10E)-2,3-diacetyloxy-12-oxoicosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 20847576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).