2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C19H26O4 — CID 134221783

IUPAC2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESC/C=C\C(C)=C\CC(C)(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H26O4/c1-8-9-12(2)10-11-19(4,5)14-13(3)15(20)17(22-6)18(23-7)16(14)21/h8-10H,11H2,1-7H3/b9-8-,12-10+
InChIKeyNJAVRKVRMXWUOM-LVQHWDRTSA-N
MW318.41 g/mol
LogP3.90
Rot. Bonds6

About 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 134221783) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID134221783
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESC/C=C\C(C)=C\CC(C)(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H26O4/c1-8-9-12(2)10-11-19(4,5)14-13(3)15(20)17(22-6)18(23-7)16(14)21/h8-10H,11H2,1-7H3/b9-8-,12-10+
InChIKeyNJAVRKVRMXWUOM-LVQHWDRTSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.90
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 134221783) is 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is C/C=C\C(C)=C\CC(C)(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NJAVRKVRMXWUOM-LVQHWDRTSA-N. The full InChI is InChI=1S/C19H26O4/c1-8-9-12(2)10-11-19(4,5)14-13(3)15(20)17(22-6)18(23-7)16(14)21/h8-10H,11H2,1-7H3/b9-8-,12-10+.
What are the key properties of 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.41 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134221783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).