(1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium

C13H20IrO2 — CID 71310569

IUPAC(1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium
SMILESC1=C\CC/C=C\CC/1.CC(=O)/C=C(\C)O.[Ir]
InChIInChI=1S/C8H12.C5H8O2.Ir/c1-2-4-6-8-7-5-3-1;1-4(6)3-5(2)7;/h1-2,7-8H,3-6H2;3,6H,1-2H3;/b2-1-,8-7-;4-3+;
InChIKeyCXVDVPYBQMSIAP-ZJSCHYLOSA-N
MW400.52 g/mol
LogP3.71
Rot. Bonds1

About (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium

(1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 71310569) has the molecular formula C13H20IrO2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium
PubChem CID71310569
Molecular FormulaC13H20IrO2
Molecular Weight400.52 g/mol
Exact Mass401.11
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium
SMILESC1=C\CC/C=C\CC/1.CC(=O)/C=C(\C)O.[Ir]
InChIInChI=1S/C8H12.C5H8O2.Ir/c1-2-4-6-8-7-5-3-1;1-4(6)3-5(2)7;/h1-2,7-8H,3-6H2;3,6H,1-2H3;/b2-1-,8-7-;4-3+;
InChIKeyCXVDVPYBQMSIAP-ZJSCHYLOSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;rhodium
CID 53393474
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
bis((Z)-4-hydroxypent-3-en-2-one);rhodium
CID 11358512
CID 6826582
CID 6826582
CID 10892468
CID 10892468
4-hydroxypent-3-en-2-one;titanium
CID 162678859
tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium (CID 71310569) is (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium is C1=C\CC/C=C\CC/1.CC(=O)/C=C(\C)O.[Ir].
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is CXVDVPYBQMSIAP-ZJSCHYLOSA-N. The full InChI is InChI=1S/C8H12.C5H8O2.Ir/c1-2-4-6-8-7-5-3-1;1-4(6)3-5(2)7;/h1-2,7-8H,3-6H2;3,6H,1-2H3;/b2-1-,8-7-;4-3+;.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium?
(1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 400.52 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;(E)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 71310569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).