methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate

C20H26O6 — CID 73054901

IUPACmethyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
SMILESCOC(=O)Cc1ccc(=O)oc1CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H26O6/c1-14(2)6-5-7-15(3)10-11-25-20(23)13-17-16(12-19(22)24-4)8-9-18(21)26-17/h6,8-10H,5,7,11-13H2,1-4H3/b15-10+
InChIKeyBIQNCHSICZSXCV-XNTDXEJSSA-N
MW362.42 g/mol
LogP3.13
Rot. Bonds9

About methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate

methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate (PubChem CID 73054901) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
PubChem CID73054901
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namemethyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
SMILESCOC(=O)Cc1ccc(=O)oc1CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H26O6/c1-14(2)6-5-7-15(3)10-11-25-20(23)13-17-16(12-19(22)24-4)8-9-18(21)26-17/h6,8-10H,5,7,11-13H2,1-4H3/b15-10+
InChIKeyBIQNCHSICZSXCV-XNTDXEJSSA-N
XLogP3.13
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate (CID 73054901) is methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate is COC(=O)Cc1ccc(=O)oc1CC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate?
The InChIKey is BIQNCHSICZSXCV-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H26O6/c1-14(2)6-5-7-15(3)10-11-25-20(23)13-17-16(12-19(22)24-4)8-9-18(21)26-17/h6,8-10H,5,7,11-13H2,1-4H3/b15-10+.
What are the key properties of methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate?
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate has a molecular weight of 362.42 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate is sourced from PubChem (CID 73054901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).