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

C17H24O3 — CID 143205803

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione
SMILESCOC1CC(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C17H24O3/c1-12(2)6-5-7-13(3)8-9-14-10-16(19)17(20-4)11-15(14)18/h6,8,10,17H,5,7,9,11H2,1-4H3/b13-8+
InChIKeyRTTUAFQGCKCADC-MDWZMJQESA-N
MW276.38 g/mol
LogP3.55
Rot. Bonds6

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione (PubChem CID 143205803) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione
PubChem CID143205803
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione
SMILESCOC1CC(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C17H24O3/c1-12(2)6-5-7-13(3)8-9-14-10-16(19)17(20-4)11-15(14)18/h6,8,10,17H,5,7,9,11H2,1-4H3/b13-8+
InChIKeyRTTUAFQGCKCADC-MDWZMJQESA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione (CID 143205803) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione is COC1CC(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione?
The InChIKey is RTTUAFQGCKCADC-MDWZMJQESA-N. The full InChI is InChI=1S/C17H24O3/c1-12(2)6-5-7-13(3)8-9-14-10-16(19)17(20-4)11-15(14)18/h6,8,10,17H,5,7,9,11H2,1-4H3/b13-8+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione has a molecular weight of 276.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxycyclohex-2-ene-1,4-dione is sourced from PubChem (CID 143205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).