(4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal

C13H22O4 — CID 144773974

IUPAC(4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal
SMILESCOC(CC/C=C/CC/C=C/CCC=O)OO
InChIInChI=1S/C13H22O4/c1-16-13(17-15)11-9-7-5-3-2-4-6-8-10-12-14/h4-7,12-13,15H,2-3,8-11H2,1H3/b6-4+,7-5+
InChIKeyVRLGRWBOBPQFGA-YDFGWWAZSA-N
MW242.31 g/mol
LogP3.10
Rot. Bonds11

About (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal

(4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal (PubChem CID 144773974) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal.

Molecular Properties

Compound Name(4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal
PubChem CID144773974
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal
SMILESCOC(CC/C=C/CC/C=C/CCC=O)OO
InChIInChI=1S/C13H22O4/c1-16-13(17-15)11-9-7-5-3-2-4-6-8-10-12-14/h4-7,12-13,15H,2-3,8-11H2,1H3/b6-4+,7-5+
InChIKeyVRLGRWBOBPQFGA-YDFGWWAZSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal with MolForge

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Related Compounds

Methyl 8,8-dimethoxyoct-4z-enoate
CID 12812681
(4E,8E)-12-butoxy-12-hydroperoxydodeca-4,8-dienal
CID 117800352
(4E,8E)-12-hydroperoxy-12-propoxydodeca-4,8-dienal
CID 117800610
[(4E,8E)-12-oxo-1-propoxydodeca-4,8-dienyl] ethaneperoxoate
CID 117800618
[(4E,8E)-1-butoxy-12-oxododeca-4,8-dienyl] ethaneperoxoate
CID 117800701
12-Butoxy-12-hydroperoxydodeca-4,8-dienal
CID 123615073
(1-Butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate
CID 144773973
(12-Oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate
CID 144844944
12-Hydroperoxy-12-propoxydodeca-4,8-dienal
CID 154468064
(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;(4Z)-nona-4,8-dien-6-ynal
CID 157582487
(5Z)-9,9-dimethoxynona-1,5-dien-3-yne;methanol;(4Z)-nona-4,8-dien-6-ynal
CID 161104698
(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal
CID 10997743

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal?
The IUPAC name of (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal (CID 144773974) is (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal.
What is the SMILES notation for (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal?
The canonical SMILES for (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal is COC(CC/C=C/CC/C=C/CCC=O)OO.
What is the InChIKey of (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal?
The InChIKey is VRLGRWBOBPQFGA-YDFGWWAZSA-N. The full InChI is InChI=1S/C13H22O4/c1-16-13(17-15)11-9-7-5-3-2-4-6-8-10-12-14/h4-7,12-13,15H,2-3,8-11H2,1H3/b6-4+,7-5+.
What are the key properties of (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal?
(4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal has a molecular weight of 242.31 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal is sourced from PubChem (CID 144773974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).