(6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid

C18H26O4 — CID 171121044

IUPAC(6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid
SMILESCCC(O)/C=C/C=C/C=C(/C=O)C/C=C\CCCCC(=O)O
InChIInChI=1S/C18H26O4/c1-2-17(20)13-9-6-8-12-16(15-19)11-7-4-3-5-10-14-18(21)22/h4,6-9,12-13,15,17,20H,2-3,5,10-11,14H2,1H3,(H,21,22)/b7-4-,8-6+,13-9+,16-12+
InChIKeyGQEIJMLBJIHDFJ-RUFCJADSSA-N
MW306.40 g/mol
LogP3.59
Rot. Bonds12

About (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid

(6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid (PubChem CID 171121044) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid.

Molecular Properties

Compound Name(6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid
PubChem CID171121044
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid
SMILESCCC(O)/C=C/C=C/C=C(/C=O)C/C=C\CCCCC(=O)O
InChIInChI=1S/C18H26O4/c1-2-17(20)13-9-6-8-12-16(15-19)11-7-4-3-5-10-14-18(21)22/h4,6-9,12-13,15,17,20H,2-3,5,10-11,14H2,1H3,(H,21,22)/b7-4-,8-6+,13-9+,16-12+
InChIKeyGQEIJMLBJIHDFJ-RUFCJADSSA-N
XLogP3.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid with MolForge

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Related Compounds

(E,11R)-11-hydroxytridec-9-enoic acid
CID 162884885
(5Z,8Z,12E,14Z,16E)-11,18-dihydroxyicosa-5,8,12,14,16-pentaenoic acid
CID 70698743
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(6E,8E,10E,14E)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
CID 6285743
7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoic acid
CID 162821627
methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate
CID 23427927
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid
CID 87059786
(5R,6E,8Z,10E,12S,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
CID 131769819
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190

Frequently Asked Questions

What is the IUPAC name of (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid?
The IUPAC name of (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid (CID 171121044) is (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid.
What is the SMILES notation for (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid?
The canonical SMILES for (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid is CCC(O)/C=C/C=C/C=C(/C=O)C/C=C\CCCCC(=O)O.
What is the InChIKey of (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid?
The InChIKey is GQEIJMLBJIHDFJ-RUFCJADSSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-17(20)13-9-6-8-12-16(15-19)11-7-4-3-5-10-14-18(21)22/h4,6-9,12-13,15,17,20H,2-3,5,10-11,14H2,1H3,(H,21,22)/b7-4-,8-6+,13-9+,16-12+.
What are the key properties of (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid?
(6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid is sourced from PubChem (CID 171121044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).