methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate

C25H36O6 — CID 163030151

IUPACmethyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
SMILESCC/C=C\C/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H36O6/c1-5-6-7-12-15-18-23(30-21(2)26)24(31-22(3)27)19-16-13-10-8-9-11-14-17-20-25(28)29-4/h6-7,9-11,13,15-16,18-19,23-24H,5,8,12,14,17,20H2,1-4H3/b7-6-,11-9-,13-10-,18-15-,19-16+/t23-,24+/m0/s1
InChIKeyMXTOVMSQRVIHCI-VNKZGHBFSA-N
MW432.56 g/mol
LogP5.16
Rot. Bonds15

About methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate

methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 163030151) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
PubChem CID163030151
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namemethyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
SMILESCC/C=C\C/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H36O6/c1-5-6-7-12-15-18-23(30-21(2)26)24(31-22(3)27)19-16-13-10-8-9-11-14-17-20-25(28)29-4/h6-7,9-11,13,15-16,18-19,23-24H,5,8,12,14,17,20H2,1-4H3/b7-6-,11-9-,13-10-,18-15-,19-16+/t23-,24+/m0/s1
InChIKeyMXTOVMSQRVIHCI-VNKZGHBFSA-N
XLogP5.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate
CID 119058222
methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
Topsentolide C2
CID 11681792
Topsentolide C1
CID 11581109
methyl (5E,7Z,10Z,13Z,16Z,19Z)-4-methoxydocosa-5,7,10,13,16,19-hexaenoate
CID 44390700
Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
CID 23426968
(4Z,7Z,10Z,12E,14E)-15-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,12,14-pentaenoate
CID 132472328
12(S)-HPETE methyl ester
CID 13462116
12(R)-HPETE methyl ester
CID 86289451
8(R)-HPETE methyl ester
CID 86289473

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate?
The IUPAC name of methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate (CID 163030151) is methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate.
What is the SMILES notation for methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate?
The canonical SMILES for methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate?
The InChIKey is MXTOVMSQRVIHCI-VNKZGHBFSA-N. The full InChI is InChI=1S/C25H36O6/c1-5-6-7-12-15-18-23(30-21(2)26)24(31-22(3)27)19-16-13-10-8-9-11-14-17-20-25(28)29-4/h6-7,9-11,13,15-16,18-19,23-24H,5,8,12,14,17,20H2,1-4H3/b7-6-,11-9-,13-10-,18-15-,19-16+/t23-,24+/m0/s1.
What are the key properties of methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate?
methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 432.56 g/mol, XLogP of 5.16, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 163030151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).