(4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione

C20H32O3 — CID 91221680

IUPAC(4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione
SMILESCCCCC[C@H](O)CCCCCCC(=O)/C=C/C=C/CC=C=O
InChIInChI=1S/C20H32O3/c1-2-3-9-14-19(22)16-11-6-7-12-17-20(23)15-10-5-4-8-13-18-21/h4-5,10,13,15,19,22H,2-3,6-9,11-12,14,16-17H2,1H3/b5-4+,15-10+/t19-/m0/s1
InChIKeyPRRPACBBSKGHCE-GQAJTMCMSA-N
MW320.47 g/mol
LogP4.73
Rot. Bonds15

About (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione

(4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione (PubChem CID 91221680) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione.

Molecular Properties

Compound Name(4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione
PubChem CID91221680
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione
SMILESCCCCC[C@H](O)CCCCCCC(=O)/C=C/C=C/CC=C=O
InChIInChI=1S/C20H32O3/c1-2-3-9-14-19(22)16-11-6-7-12-17-20(23)15-10-5-4-8-13-18-21/h4-5,10,13,15,19,22H,2-3,6-9,11-12,14,16-17H2,1H3/b5-4+,15-10+/t19-/m0/s1
InChIKeyPRRPACBBSKGHCE-GQAJTMCMSA-N
XLogP4.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione?
The IUPAC name of (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione (CID 91221680) is (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione.
What is the SMILES notation for (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione?
The canonical SMILES for (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione is CCCCC[C@H](O)CCCCCCC(=O)/C=C/C=C/CC=C=O.
What is the InChIKey of (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione?
The InChIKey is PRRPACBBSKGHCE-GQAJTMCMSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-9-14-19(22)16-11-6-7-12-17-20(23)15-10-5-4-8-13-18-21/h4-5,10,13,15,19,22H,2-3,6-9,11-12,14,16-17H2,1H3/b5-4+,15-10+/t19-/m0/s1.
What are the key properties of (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione?
(4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione has a molecular weight of 320.47 g/mol, XLogP of 4.73, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,15S)-15-hydroxyicosa-1,4,6-triene-1,8-dione is sourced from PubChem (CID 91221680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).