methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate

C19H24O6 — CID 123229785

IUPACmethyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate
SMILESCOC(=O)C(C)=CCCC(C)=CCOC(=O)Cc1oc(=O)ccc1C
InChIInChI=1S/C19H24O6/c1-13(6-5-7-15(3)19(22)23-4)10-11-24-18(21)12-16-14(2)8-9-17(20)25-16/h7-10H,5-6,11-12H2,1-4H3
InChIKeyDTGSLKMCMZZUGV-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.88
Rot. Bonds8

About methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate

methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate (PubChem CID 123229785) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate
PubChem CID123229785
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namemethyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate
SMILESCOC(=O)C(C)=CCCC(C)=CCOC(=O)Cc1oc(=O)ccc1C
InChIInChI=1S/C19H24O6/c1-13(6-5-7-15(3)19(22)23-4)10-11-24-18(21)12-16-14(2)8-9-17(20)25-16/h7-10H,5-6,11-12H2,1-4H3
InChIKeyDTGSLKMCMZZUGV-UHFFFAOYSA-N
XLogP2.88
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate?
The IUPAC name of methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate (CID 123229785) is methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate.
What is the SMILES notation for methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate?
The canonical SMILES for methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate is COC(=O)C(C)=CCCC(C)=CCOC(=O)Cc1oc(=O)ccc1C.
What is the InChIKey of methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate?
The InChIKey is DTGSLKMCMZZUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-13(6-5-7-15(3)19(22)23-4)10-11-24-18(21)12-16-14(2)8-9-17(20)25-16/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate?
methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate has a molecular weight of 348.40 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-8-[2-(3-methyl-6-oxopyran-2-yl)acetyl]oxyocta-2,6-dienoate is sourced from PubChem (CID 123229785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).