5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

C18H24O4 — CID 11197469

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)17(21-4)18(22-5)16(14)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+
InChIKeyBSELXFHKFDEFLW-UKTHLTGXSA-N
MW304.39 g/mol
LogP3.65
Rot. Bonds7

About 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11197469) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11197469
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)17(21-4)18(22-5)16(14)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+
InChIKeyBSELXFHKFDEFLW-UKTHLTGXSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.65
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 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 11197469) is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is BSELXFHKFDEFLW-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)17(21-4)18(22-5)16(14)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 304.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11197469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).