2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C20H30O4 — CID 126549703

IUPAC2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC[C@@H](C)C/C(C)=C/[C@@H](CC)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H30O4/c1-8-12(3)10-13(4)11-15(9-2)16-14(5)17(21)19(23-6)20(24-7)18(16)22/h11-12,15H,8-10H2,1-7H3/b13-11+/t12-,15-/m1/s1
InChIKeyRMAIZLFWXSGLTB-LDGMUZPGSA-N
MW334.46 g/mol
LogP4.37
Rot. Bonds8

About 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 126549703) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID126549703
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC[C@@H](C)C/C(C)=C/[C@@H](CC)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H30O4/c1-8-12(3)10-13(4)11-15(9-2)16-14(5)17(21)19(23-6)20(24-7)18(16)22/h11-12,15H,8-10H2,1-7H3/b13-11+/t12-,15-/m1/s1
InChIKeyRMAIZLFWXSGLTB-LDGMUZPGSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 126549703) is 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CC[C@@H](C)C/C(C)=C/[C@@H](CC)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RMAIZLFWXSGLTB-LDGMUZPGSA-N. The full InChI is InChI=1S/C20H30O4/c1-8-12(3)10-13(4)11-15(9-2)16-14(5)17(21)19(23-6)20(24-7)18(16)22/h11-12,15H,8-10H2,1-7H3/b13-11+/t12-,15-/m1/s1.
What are the key properties of 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.46 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R,7R)-5,7-dimethylnon-4-en-3-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 126549703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).