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

C18H24O3 — CID 10902296

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+
InChIKeyGKCNNWJPOJGTLV-UKTHLTGXSA-N
MW288.39 g/mol
LogP4.07
Rot. Bonds6

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10902296) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID10902296
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+
InChIKeyGKCNNWJPOJGTLV-UKTHLTGXSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.07
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 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione (CID 10902296) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C)=C(C/C=C(\C)CCC=C(C)C)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GKCNNWJPOJGTLV-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 288.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10902296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).