methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate

C20H32O4 — CID 166542020

IUPACmethyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
SMILESCOC(=O)C(C/C=C(/CO)CC/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C20H32O4/c1-15(2)8-6-9-16(3)10-7-11-18(14-21)12-13-19(17(4)22)20(23)24-5/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,18-12+
InChIKeyJIXCHVUWSFLRPW-VKXALQBDSA-N
MW336.47 g/mol
LogP4.15
Rot. Bonds11

About methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate

methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate (PubChem CID 166542020) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Namemethyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
PubChem CID166542020
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namemethyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
SMILESCOC(=O)C(C/C=C(/CO)CC/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C20H32O4/c1-15(2)8-6-9-16(3)10-7-11-18(14-21)12-13-19(17(4)22)20(23)24-5/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,18-12+
InChIKeyJIXCHVUWSFLRPW-VKXALQBDSA-N
XLogP4.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.15
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'}

Analyze methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate with MolForge

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Related Compounds

methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate
CID 10635613
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
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
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 23466447

Frequently Asked Questions

What is the IUPAC name of methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate?
The IUPAC name of methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate (CID 166542020) is methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate is COC(=O)C(C/C=C(/CO)CC/C=C(\C)CCC=C(C)C)C(C)=O.
What is the InChIKey of methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate?
The InChIKey is JIXCHVUWSFLRPW-VKXALQBDSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(2)8-6-9-16(3)10-7-11-18(14-21)12-13-19(17(4)22)20(23)24-5/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,18-12+.
What are the key properties of methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate?
methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate has a molecular weight of 336.47 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 166542020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).