methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate

C21H32O5 — CID 14185837

IUPACmethyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
SMILESCCCCCC(O)C(O)/C=C/C=C/C#C/C=C/C(O)CCCC(=O)OC
InChIInChI=1S/C21H32O5/c1-3-4-9-15-19(23)20(24)16-11-8-6-5-7-10-13-18(22)14-12-17-21(25)26-2/h6,8,10-11,13,16,18-20,22-24H,3-4,9,12,14-15,17H2,1-2H3/b8-6+,13-10+,16-11+
InChIKeyPKSVEZCYVBRLLF-WHYXSHNCSA-N
MW364.48 g/mol
LogP2.66
Rot. Bonds12

About methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate

methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate (PubChem CID 14185837) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate.

Molecular Properties

Compound Namemethyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
PubChem CID14185837
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
SMILESCCCCCC(O)C(O)/C=C/C=C/C#C/C=C/C(O)CCCC(=O)OC
InChIInChI=1S/C21H32O5/c1-3-4-9-15-19(23)20(24)16-11-8-6-5-7-10-13-18(22)14-12-17-21(25)26-2/h6,8,10-11,13,16,18-20,22-24H,3-4,9,12,14-15,17H2,1-2H3/b8-6+,13-10+,16-11+
InChIKeyPKSVEZCYVBRLLF-WHYXSHNCSA-N
XLogP2.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
CID 10134397
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
CID 173381597
methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate
CID 10179525
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(5R,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 51668907

Frequently Asked Questions

What is the IUPAC name of methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate?
The IUPAC name of methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate (CID 14185837) is methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate.
What is the SMILES notation for methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate?
The canonical SMILES for methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate is CCCCCC(O)C(O)/C=C/C=C/C#C/C=C/C(O)CCCC(=O)OC.
What is the InChIKey of methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate?
The InChIKey is PKSVEZCYVBRLLF-WHYXSHNCSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-9-15-19(23)20(24)16-11-8-6-5-7-10-13-18(22)14-12-17-21(25)26-2/h6,8,10-11,13,16,18-20,22-24H,3-4,9,12,14-15,17H2,1-2H3/b8-6+,13-10+,16-11+.
What are the key properties of methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate?
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate has a molecular weight of 364.48 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate is sourced from PubChem (CID 14185837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).