2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione

C22H26O3 — CID 23425134

IUPAC2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)Cc2cc(C)co2)=CC1=O
InChIInChI=1S/C22H26O3/c1-15(8-9-19-13-21(23)18(4)12-22(19)24)6-5-7-16(2)10-20-11-17(3)14-25-20/h7-8,11-14H,5-6,9-10H2,1-4H3/b15-8+,16-7+
InChIKeyUZMJOLAEXGRYDX-ANSQBLEFSA-N
MW338.45 g/mol
LogP5.22
Rot. Bonds7

About 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 23425134) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID23425134
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)Cc2cc(C)co2)=CC1=O
InChIInChI=1S/C22H26O3/c1-15(8-9-19-13-21(23)18(4)12-22(19)24)6-5-7-16(2)10-20-11-17(3)14-25-20/h7-8,11-14H,5-6,9-10H2,1-4H3/b15-8+,16-7+
InChIKeyUZMJOLAEXGRYDX-ANSQBLEFSA-N
XLogP5.22
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 23425134) is 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)Cc2cc(C)co2)=CC1=O.
What is the InChIKey of 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UZMJOLAEXGRYDX-ANSQBLEFSA-N. The full InChI is InChI=1S/C22H26O3/c1-15(8-9-19-13-21(23)18(4)12-22(19)24)6-5-7-16(2)10-20-11-17(3)14-25-20/h7-8,11-14H,5-6,9-10H2,1-4H3/b15-8+,16-7+.
What are the key properties of 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 338.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23425134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).