(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium

C16H20O3ReRf — CID 59003870

IUPAC(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
SMILESC#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(C)=O.[Re].[Rf]
InChIInChI=1S/C16H20O3.Re.Rf/c1-3-9-15(18)11-6-4-5-7-12-16(19)13-8-10-14(2)17;;/h1,4-6,11,15-16,18-19H,8-10,13H2,2H3;;/b5-4+,11-6+;;/t15-,16-;;/m1../s1
InChIKeyKTAIIFZZNVOPFL-XOISCVMOSA-N
MW713.54 g/mol
LogP1.60
Rot. Bonds7

About (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium

(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium (PubChem CID 59003870) has the molecular formula C16H20O3ReRf and a molecular weight of 713.54 g/mol. Its IUPAC name is (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium.

Molecular Properties

Compound Name(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
PubChem CID59003870
Molecular FormulaC16H20O3ReRf
Molecular Weight713.54 g/mol
Exact Mass714.22
IUPAC Name(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
SMILESC#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(C)=O.[Re].[Rf]
InChIInChI=1S/C16H20O3.Re.Rf/c1-3-9-15(18)11-6-4-5-7-12-16(19)13-8-10-14(2)17;;/h1,4-6,11,15-16,18-19H,8-10,13H2,2H3;;/b5-4+,11-6+;;/t15-,16-;;/m1../s1
InChIKeyKTAIIFZZNVOPFL-XOISCVMOSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium?
The IUPAC name of (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium (CID 59003870) is (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium.
What is the SMILES notation for (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium?
The canonical SMILES for (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium is C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(C)=O.[Re].[Rf].
What is the InChIKey of (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium?
The InChIKey is KTAIIFZZNVOPFL-XOISCVMOSA-N. The full InChI is InChI=1S/C16H20O3.Re.Rf/c1-3-9-15(18)11-6-4-5-7-12-16(19)13-8-10-14(2)17;;/h1,4-6,11,15-16,18-19H,8-10,13H2,2H3;;/b5-4+,11-6+;;/t15-,16-;;/m1../s1.
What are the key properties of (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium?
(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium has a molecular weight of 713.54 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium is sourced from PubChem (CID 59003870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).