11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione

C26H40O4 — CID 129239045

IUPAC11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione
SMILESCC1CCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCC1C
InChIInChI=1S/C26H40O4/c1-21-14-9-5-3-7-11-18-29-25(27)23-16-13-17-24(20-23)26(28)30-19-12-8-4-6-10-15-22(21)2/h13,16-17,20-22H,3-12,14-15,18-19H2,1-2H3
InChIKeyGOXPBFLJQVYBHR-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.97
Rot. Bonds

About 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione

11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione (PubChem CID 129239045) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione.

Molecular Properties

Compound Name11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione
PubChem CID129239045
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione
SMILESCC1CCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCC1C
InChIInChI=1S/C26H40O4/c1-21-14-9-5-3-7-11-18-29-25(27)23-16-13-17-24(20-23)26(28)30-19-12-8-4-6-10-15-22(21)2/h13,16-17,20-22H,3-12,14-15,18-19H2,1-2H3
InChIKeyGOXPBFLJQVYBHR-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione?
The IUPAC name of 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione (CID 129239045) is 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione.
What is the SMILES notation for 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione?
The canonical SMILES for 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione is CC1CCCCCCCOC(=O)c2cccc(c2)C(=O)OCCCCCCCC1C.
What is the InChIKey of 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione?
The InChIKey is GOXPBFLJQVYBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-21-14-9-5-3-7-11-18-29-25(27)23-16-13-17-24(20-23)26(28)30-19-12-8-4-6-10-15-22(21)2/h13,16-17,20-22H,3-12,14-15,18-19H2,1-2H3.
What are the key properties of 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione?
11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione has a molecular weight of 416.60 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione is sourced from PubChem (CID 129239045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).