(2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine

C22H36I2O2 — CID 91156191

IUPAC(2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine
SMILESCOC(C=C(C)CC(C)/C=C(\C)CCC=C(C)C)C/C(C)=C/C=O.II
InChIInChI=1S/C22H36O2.I2/c1-17(2)9-8-10-18(3)13-20(5)14-21(6)16-22(24-7)15-19(4)11-12-23;1-2/h9,11-13,16,20,22H,8,10,14-15H2,1-7H3;/b18-13+,19-11+,21-16?;
InChIKeyOWEYKOSDKQUOCK-PHGCANIDSA-N
MW586.34 g/mol
LogP7.97
Rot. Bonds11

About (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine

(2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine (PubChem CID 91156191) has the molecular formula C22H36I2O2 and a molecular weight of 586.34 g/mol. Its IUPAC name is (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine.

Molecular Properties

Compound Name(2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine
PubChem CID91156191
Molecular FormulaC22H36I2O2
Molecular Weight586.34 g/mol
Exact Mass586.08
IUPAC Name(2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine
SMILESCOC(C=C(C)CC(C)/C=C(\C)CCC=C(C)C)C/C(C)=C/C=O.II
InChIInChI=1S/C22H36O2.I2/c1-17(2)9-8-10-18(3)13-20(5)14-21(6)16-22(24-7)15-19(4)11-12-23;1-2/h9,11-13,16,20,22H,8,10,14-15H2,1-7H3;/b18-13+,19-11+,21-16?;
InChIKeyOWEYKOSDKQUOCK-PHGCANIDSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.34
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine with MolForge

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Related Compounds

5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
CID 71324889
3,7-dimethylocta-2,6-dienal
CID 8843
CID 175955047
CID 175955047
(2E,6E)-3,6,8,11-tetramethyldodeca-2,6,10-trienal
CID 139299568
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
(6E)-8-methoxy-2,6-dimethyldocosa-2,6-diene
CID 176571098
phosphono 4,6,8,12-tetramethyltrideca-3,7,11-trien-2-yl hydrogen phosphate
CID 121473263
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322

Frequently Asked Questions

What is the IUPAC name of (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine?
The IUPAC name of (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine (CID 91156191) is (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine.
What is the SMILES notation for (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine?
The canonical SMILES for (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine is COC(C=C(C)CC(C)/C=C(\C)CCC=C(C)C)C/C(C)=C/C=O.II.
What is the InChIKey of (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine?
The InChIKey is OWEYKOSDKQUOCK-PHGCANIDSA-N. The full InChI is InChI=1S/C22H36O2.I2/c1-17(2)9-8-10-18(3)13-20(5)14-21(6)16-22(24-7)15-19(4)11-12-23;1-2/h9,11-13,16,20,22H,8,10,14-15H2,1-7H3;/b18-13+,19-11+,21-16?;.
What are the key properties of (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine?
(2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine has a molecular weight of 586.34 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine is sourced from PubChem (CID 91156191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).