(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid

C20H32O5 — CID 52921885

IUPAC(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid
SMILESCCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1
InChIKeyFPRPRBFSKMFXRV-JWVNNVTNSA-N
MW352.47 g/mol
LogP3.56
Rot. Bonds15

About (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid

(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid (PubChem CID 52921885) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid
PubChem CID52921885
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid
SMILESCCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1
InChIKeyFPRPRBFSKMFXRV-JWVNNVTNSA-N
XLogP3.56
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 5280492
CID 5280492
CID 5280733
CID 5280733
CID 5280914
CID 5280914
CID 5312830
CID 5312830
CID 5280745
CID 5280745
CID 10473088
CID 10473088
CID 5280877
CID 5280877
CID 6443013
CID 6443013
CID 5280915
CID 5280915
CID 5283128
CID 5283128
CID 5282944
CID 5282944
CID 5283161
CID 5283161

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid?
The IUPAC name of (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid (CID 52921885) is (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid.
What is the SMILES notation for (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid?
The canonical SMILES for (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid is CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid?
The InChIKey is FPRPRBFSKMFXRV-JWVNNVTNSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1.
What are the key properties of (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid?
(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.56, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid is sourced from PubChem (CID 52921885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).