methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

C20H32O5 — CID 22847467

IUPACmethyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(\C)CC/C=C(\C)COC1CCCCO1)C(C)=O
InChIInChI=1S/C20H32O5/c1-15(11-12-18(17(3)21)20(22)23-4)8-7-9-16(2)14-25-19-10-5-6-13-24-19/h9,11,18-19H,5-8,10,12-14H2,1-4H3/b15-11+,16-9+
InChIKeyNEARTNVEKBLUHG-NRKALEDUSA-N
MW352.47 g/mol
LogP3.97
Rot. Bonds10

About methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (PubChem CID 22847467) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
PubChem CID22847467
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(\C)CC/C=C(\C)COC1CCCCO1)C(C)=O
InChIInChI=1S/C20H32O5/c1-15(11-12-18(17(3)21)20(22)23-4)8-7-9-16(2)14-25-19-10-5-6-13-24-19/h9,11,18-19H,5-8,10,12-14H2,1-4H3/b15-11+,16-9+
InChIKeyNEARTNVEKBLUHG-NRKALEDUSA-N
XLogP3.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate with MolForge

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Related Compounds

ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 13403279
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 20767209
Ethyl 2-acetyl-6,6-diethoxy-5-methylhex-4-enoate
CID 53999054
Methyl 2-acetyl-5,9-dimethyl-10-(2-tetrahydropyranyl)oxy-4,8-decadienate
CID 54106368
Methyl 2-acetyl-5,9-dimethyl-10-(methoxymethyl)oxy-4,8-decadienate
CID 54487685
(Z,3S)-3,6-dimethyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 60010201
Ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 67893551
2-Acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoic acid
CID 67941554
Tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)-3-oxodeca-4,8-dienoate
CID 69551507
2-Acetoxy-2-acetyl-5,9-dimethyl-10-(tetrahydro-pyran-2-yloxy)-deca-4,8-dienoic Acid tert-butyl Ester
CID 69800184

Frequently Asked Questions

What is the IUPAC name of methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The IUPAC name of methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (CID 22847467) is methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.
What is the SMILES notation for methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The canonical SMILES for methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is COC(=O)C(C/C=C(\C)CC/C=C(\C)COC1CCCCO1)C(C)=O.
What is the InChIKey of methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The InChIKey is NEARTNVEKBLUHG-NRKALEDUSA-N. The full InChI is InChI=1S/C20H32O5/c1-15(11-12-18(17(3)21)20(22)23-4)8-7-9-16(2)14-25-19-10-5-6-13-24-19/h9,11,18-19H,5-8,10,12-14H2,1-4H3/b15-11+,16-9+.
What are the key properties of methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate has a molecular weight of 352.47 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is sourced from PubChem (CID 22847467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).