methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate

C16H24O3 — CID 123217834

IUPACmethyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate
SMILESC=CC(=CC=C(C)C(=O)OC)C(C)C(C)CC(C)=O
InChIInChI=1S/C16H24O3/c1-7-15(9-8-11(2)16(18)19-6)14(5)12(3)10-13(4)17/h7-9,12,14H,1,10H2,2-6H3
InChIKeyMIMZHGRHRDGTMW-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.47
Rot. Bonds7

About methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate

methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate (PubChem CID 123217834) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate
PubChem CID123217834
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate
SMILESC=CC(=CC=C(C)C(=O)OC)C(C)C(C)CC(C)=O
InChIInChI=1S/C16H24O3/c1-7-15(9-8-11(2)16(18)19-6)14(5)12(3)10-13(4)17/h7-9,12,14H,1,10H2,2-6H3
InChIKeyMIMZHGRHRDGTMW-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
CID 123196438
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
ethane;(3E)-4-ethenyl-5,6-dimethylnona-1,3-diene
CID 143267844
methyl (E)-3-(1-methoxyprop-2-enylideneamino)-2-methylprop-2-enoate
CID 166894690
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
methyl 2-methylhepta-2,6-dienoate
CID 54478570

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate?
The IUPAC name of methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate (CID 123217834) is methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate.
What is the SMILES notation for methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate?
The canonical SMILES for methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate is C=CC(=CC=C(C)C(=O)OC)C(C)C(C)CC(C)=O.
What is the InChIKey of methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate?
The InChIKey is MIMZHGRHRDGTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-7-15(9-8-11(2)16(18)19-6)14(5)12(3)10-13(4)17/h7-9,12,14H,1,10H2,2-6H3.
What are the key properties of methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate?
methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate has a molecular weight of 264.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethenyl-2,6,7-trimethyl-9-oxodeca-2,4-dienoate is sourced from PubChem (CID 123217834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).