2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione

C21H32O3 — CID 129309996

IUPAC2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C(C)(C)C/C=C(\C)CC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C21H32O3/c1-13(12-20(4,5)6)10-11-21(7,8)16-14(2)18(23)19(24-9)15(3)17(16)22/h10H,11-12H2,1-9H3/b13-10+
InChIKeyGEGMRPKKTAEDDC-JLHYYAGUSA-N
MW332.48 g/mol
LogP5.17
Rot. Bonds5

About 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione

2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 129309996) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID129309996
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C(C)(C)C/C=C(\C)CC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C21H32O3/c1-13(12-20(4,5)6)10-11-21(7,8)16-14(2)18(23)19(24-9)15(3)17(16)22/h10H,11-12H2,1-9H3/b13-10+
InChIKeyGEGMRPKKTAEDDC-JLHYYAGUSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.17
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-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 129309996) is 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(C(C)(C)C/C=C(\C)CC(C)(C)C)=C(C)C1=O.
What is the InChIKey of 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GEGMRPKKTAEDDC-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(12-20(4,5)6)10-11-21(7,8)16-14(2)18(23)19(24-9)15(3)17(16)22/h10H,11-12H2,1-9H3/b13-10+.
What are the key properties of 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,6-dimethyl-5-[(E)-2,5,7,7-tetramethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129309996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).