4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol

C21H32O4 — CID 157095843

IUPAC4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol
SMILESCOC1CC(/C=C/CCC/C=C/C2C=CC(O)C(OC)C2)C=CC1O
InChIInChI=1S/C21H32O4/c1-24-20-14-16(10-12-18(20)22)8-6-4-3-5-7-9-17-11-13-19(23)21(15-17)25-2/h6-13,16-23H,3-5,14-15H2,1-2H3/b8-6+,9-7+
InChIKeyAFEVKVLJIJITCA-CDJQDVQCSA-N
MW348.48 g/mol
LogP3.17
Rot. Bonds8

About 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol

4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol (PubChem CID 157095843) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol
PubChem CID157095843
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol
SMILESCOC1CC(/C=C/CCC/C=C/C2C=CC(O)C(OC)C2)C=CC1O
InChIInChI=1S/C21H32O4/c1-24-20-14-16(10-12-18(20)22)8-6-4-3-5-7-9-17-11-13-19(23)21(15-17)25-2/h6-13,16-23H,3-5,14-15H2,1-2H3/b8-6+,9-7+
InChIKeyAFEVKVLJIJITCA-CDJQDVQCSA-N
XLogP3.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol?
The IUPAC name of 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol (CID 157095843) is 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol.
What is the SMILES notation for 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol?
The canonical SMILES for 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol is COC1CC(/C=C/CCC/C=C/C2C=CC(O)C(OC)C2)C=CC1O.
What is the InChIKey of 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol?
The InChIKey is AFEVKVLJIJITCA-CDJQDVQCSA-N. The full InChI is InChI=1S/C21H32O4/c1-24-20-14-16(10-12-18(20)22)8-6-4-3-5-7-9-17-11-13-19(23)21(15-17)25-2/h6-13,16-23H,3-5,14-15H2,1-2H3/b8-6+,9-7+.
What are the key properties of 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol?
4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol has a molecular weight of 348.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)hepta-1,6-dienyl]-6-methoxycyclohex-2-en-1-ol is sourced from PubChem (CID 157095843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).