(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid

C20H32O5 — CID 171122432

IUPAC(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid
SMILESCCCCC[C@H](O)C=CC(C(C)=O)[C@H](C=O)C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13?/t17-,18-,19?/m0/s1
InChIKeyMLLWPVVMXGUOHD-CMCGCDQLSA-N
MW352.47 g/mol
LogP3.71
Rot. Bonds15

About (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid

(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid (PubChem CID 171122432) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid.

Molecular Properties

Compound Name(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid
PubChem CID171122432
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid
SMILESCCCCC[C@H](O)C=CC(C(C)=O)[C@H](C=O)C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13?/t17-,18-,19?/m0/s1
InChIKeyMLLWPVVMXGUOHD-CMCGCDQLSA-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

(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
(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid
CID 142882056
(E)-8-hydroxyicos-5-enoic acid
CID 14748256
(5Z,8Z,11Z)-14,15-dihydroxyicosa-5,8,11-trienoic acid
CID 5283147
(5S,6R,7E,9R,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid
CID 52921909
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238

Frequently Asked Questions

What is the IUPAC name of (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid?
The IUPAC name of (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid (CID 171122432) is (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid.
What is the SMILES notation for (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid?
The canonical SMILES for (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid is CCCCC[C@H](O)C=CC(C(C)=O)[C@H](C=O)C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid?
The InChIKey is MLLWPVVMXGUOHD-CMCGCDQLSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13?/t17-,18-,19?/m0/s1.
What are the key properties of (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid?
(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-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 (5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid is sourced from PubChem (CID 171122432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).