(5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid

C20H32O5 — CID 52921909

IUPAC(5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid
SMILESCCCCC/C=C\C[C@@H](O)/C=C/[C@@H](C=O)C(CCCC(=O)O)C(C)=O
InChIInChI=1S/C20H32O5/c1-3-4-5-6-7-8-10-18(23)14-13-17(15-21)19(16(2)22)11-9-12-20(24)25/h7-8,13-15,17-19,23H,3-6,9-12H2,1-2H3,(H,24,25)/b8-7-,14-13+/t17-,18+,19?/m0/s1
InChIKeyGBEDJTHHSCZHJV-NQWXEPSPSA-N
MW352.47 g/mol
LogP3.71
Rot. Bonds15

About (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid

(5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid (PubChem CID 52921909) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid
PubChem CID52921909
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid
SMILESCCCCC/C=C\C[C@@H](O)/C=C/[C@@H](C=O)C(CCCC(=O)O)C(C)=O
InChIInChI=1S/C20H32O5/c1-3-4-5-6-7-8-10-18(23)14-13-17(15-21)19(16(2)22)11-9-12-20(24)25/h7-8,13-15,17-19,23H,3-6,9-12H2,1-2H3,(H,24,25)/b8-7-,14-13+/t17-,18+,19?/m0/s1
InChIKeyGBEDJTHHSCZHJV-NQWXEPSPSA-N
XLogP3.71
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid
CID 171122432
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(10E,14Z)-12-hydroxyoctadeca-10,14-dienoic acid
CID 135368928
2-oct-2-enyldec-4-enedioic acid
CID 123647118
(4Z,6E,10Z,12E,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 11667680
(4Z,6E,10Z,12Z,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 25020398
(5R,6R,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid
CID 25320586
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid?
The IUPAC name of (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid (CID 52921909) is (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid.
What is the SMILES notation for (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid?
The canonical SMILES for (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid is CCCCC/C=C\C[C@@H](O)/C=C/[C@@H](C=O)C(CCCC(=O)O)C(C)=O.
What is the InChIKey of (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid?
The InChIKey is GBEDJTHHSCZHJV-NQWXEPSPSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-4-5-6-7-8-10-18(23)14-13-17(15-21)19(16(2)22)11-9-12-20(24)25/h7-8,13-15,17-19,23H,3-6,9-12H2,1-2H3,(H,24,25)/b8-7-,14-13+/t17-,18+,19?/m0/s1.
What are the key properties of (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid?
(5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.71, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid is sourced from PubChem (CID 52921909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).