methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate

C15H24O4 — CID 10635613

IUPACmethyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(/CO)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O4/c1-11(2)6-5-7-13(10-16)8-9-14(12(3)17)15(18)19-4/h6,8,14,16H,5,7,9-10H2,1-4H3/b13-8+
InChIKeyWBWXKDGSTHDONU-MDWZMJQESA-N
MW268.35 g/mol
LogP2.42
Rot. Bonds8

About methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate

methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate (PubChem CID 10635613) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate
PubChem CID10635613
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(/CO)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O4/c1-11(2)6-5-7-13(10-16)8-9-14(12(3)17)15(18)19-4/h6,8,14,16H,5,7,9-10H2,1-4H3/b13-8+
InChIKeyWBWXKDGSTHDONU-MDWZMJQESA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
CID 166542020
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
2-ethylidene-6-methylhept-5-en-1-ol
CID 54249540
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
methyl 5-methylhex-4-enoate
CID 10909672
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 163062353
ethyl (4Z)-4-ethylidene-8-methyl-2-methylidenenon-7-enoate
CID 134858518

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate?
The IUPAC name of methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate (CID 10635613) is methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate.
What is the SMILES notation for methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate?
The canonical SMILES for methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate is COC(=O)C(C/C=C(/CO)CCC=C(C)C)C(C)=O.
What is the InChIKey of methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate?
The InChIKey is WBWXKDGSTHDONU-MDWZMJQESA-N. The full InChI is InChI=1S/C15H24O4/c1-11(2)6-5-7-13(10-16)8-9-14(12(3)17)15(18)19-4/h6,8,14,16H,5,7,9-10H2,1-4H3/b13-8+.
What are the key properties of methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate?
methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate has a molecular weight of 268.35 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate is sourced from PubChem (CID 10635613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).