methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate

C21H30O4 — CID 162932590

IUPACmethyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate
SMILESCOC(=O)C(C)=CCCC(C)=CCCC(C)=CCCC1=CC(=O)OC1
InChIInChI=1S/C21H30O4/c1-16(10-6-12-18(3)21(23)24-4)8-5-9-17(2)11-7-13-19-14-20(22)25-15-19/h8,11-12,14H,5-7,9-10,13,15H2,1-4H3
InChIKeyXTTOUTDTAZYKBT-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.82
Rot. Bonds10

About methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate

methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate (PubChem CID 162932590) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate
PubChem CID162932590
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate
SMILESCOC(=O)C(C)=CCCC(C)=CCCC(C)=CCCC1=CC(=O)OC1
InChIInChI=1S/C21H30O4/c1-16(10-6-12-18(3)21(23)24-4)8-5-9-17(2)11-7-13-19-14-20(22)25-15-19/h8,11-12,14H,5-7,9-10,13,15H2,1-4H3
InChIKeyXTTOUTDTAZYKBT-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 5367785
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(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
Tuberatolide A
CID 50993673
Cavipetin A
CID 14527061
Yezoquinolide
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Alpha,beta-acariolide
CID 11041080
16-Oxosarcoglaucol Acetate
CID 11384096
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010

Frequently Asked Questions

What is the IUPAC name of methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate?
The IUPAC name of methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate (CID 162932590) is methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate.
What is the SMILES notation for methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate?
The canonical SMILES for methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate is COC(=O)C(C)=CCCC(C)=CCCC(C)=CCCC1=CC(=O)OC1.
What is the InChIKey of methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate?
The InChIKey is XTTOUTDTAZYKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-16(10-6-12-18(3)21(23)24-4)8-5-9-17(2)11-7-13-19-14-20(22)25-15-19/h8,11-12,14H,5-7,9-10,13,15H2,1-4H3.
What are the key properties of methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate?
methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate has a molecular weight of 346.47 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate is sourced from PubChem (CID 162932590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).