methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate

C15H20O3 — CID 134898074

IUPACmethyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate
SMILESC=C=CCC(CC=C=C(C)C)(C(C)=O)C(=O)OC
InChIInChI=1S/C15H20O3/c1-6-7-10-15(13(4)16,14(17)18-5)11-8-9-12(2)3/h7-8H,1,10-11H2,2-5H3
InChIKeyQMGDTRFOXZHRMD-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds6

About methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate

methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate (PubChem CID 134898074) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate
PubChem CID134898074
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate
SMILESC=C=CCC(CC=C=C(C)C)(C(C)=O)C(=O)OC
InChIInChI=1S/C15H20O3/c1-6-7-10-15(13(4)16,14(17)18-5)11-8-9-12(2)3/h7-8H,1,10-11H2,2-5H3
InChIKeyQMGDTRFOXZHRMD-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-acetyl-, methyl ester
CID 107187
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Dimethyl diallylmalonate
CID 3084608
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
methyl (4E)-2-acetyl-5,9-dimethyl-4,8-decadienoate
CID 11032367
Ethyl 2-acetylhexa-4,5-dienoate
CID 11286842
Diethyl bis(2,3-butadienyl)malonate
CID 11414389
Methyl 2-acetyl-5-methyl-4-hexenoate
CID 358381
Dimethyl 2-(4-methylpenta-2,3-dienyl)-2-prop-2-enylpropanedioate
CID 11311302

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate?
The IUPAC name of methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate (CID 134898074) is methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate.
What is the SMILES notation for methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate?
The canonical SMILES for methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate is C=C=CCC(CC=C=C(C)C)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate?
The InChIKey is QMGDTRFOXZHRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-7-10-15(13(4)16,14(17)18-5)11-8-9-12(2)3/h7-8H,1,10-11H2,2-5H3.
What are the key properties of methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate?
methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate has a molecular weight of 248.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate is sourced from PubChem (CID 134898074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).