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

C18H24O4 — CID 118734025

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C1OC
InChIInChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-17(20)15(19)11-16(21-4)18(14)22-5/h7,9,11H,6,8,10H2,1-5H3/b13-9+
InChIKeyHTJGODRIWLDNFU-UKTHLTGXSA-N
MW304.39 g/mol
LogP3.65
Rot. Bonds7

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 118734025) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID118734025
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C1OC
InChIInChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-17(20)15(19)11-16(21-4)18(14)22-5/h7,9,11H,6,8,10H2,1-5H3/b13-9+
InChIKeyHTJGODRIWLDNFU-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (CID 118734025) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is COC1=CC(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C1OC.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is HTJGODRIWLDNFU-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-17(20)15(19)11-16(21-4)18(14)22-5/h7,9,11H,6,8,10H2,1-5H3/b13-9+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-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 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).