methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate

C15H24O3 — CID 12742943

IUPACmethyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(/C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h7,9,14H,6,8,10H2,1-5H3/b12-9-
InChIKeyBSTPZJQNOMFGJU-XFXZXTDPSA-N
MW252.35 g/mol
LogP3.45
Rot. Bonds7

About methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate

methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate (PubChem CID 12742943) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
PubChem CID12742943
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
SMILESCOC(=O)C(C/C=C(/C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h7,9,14H,6,8,10H2,1-5H3/b12-9-
InChIKeyBSTPZJQNOMFGJU-XFXZXTDPSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
CID 166542020
methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate
CID 10635613
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
2-methoxy-5,9-dimethyldeca-4,8-dienoic acid
CID 91303762
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 123932322
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
(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 (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The IUPAC name of methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate (CID 12742943) is methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate.
What is the SMILES notation for methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The canonical SMILES for methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate is COC(=O)C(C/C=C(/C)CCC=C(C)C)C(C)=O.
What is the InChIKey of methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The InChIKey is BSTPZJQNOMFGJU-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h7,9,14H,6,8,10H2,1-5H3/b12-9-.
What are the key properties of methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate has a molecular weight of 252.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 12742943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).