4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C28H44O5 — CID 70407709

IUPAC4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)(C)C(/C=C\C1C(OC2CCCCO2)CC2CC(=O)CC21)OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-4-5-14-28(2,3)25(33-27-11-7-9-16-31-27)13-12-22-23-19-21(29)17-20(23)18-24(22)32-26-10-6-8-15-30-26/h4,12-13,20,22-27H,1,5-11,14-19H2,2-3H3/b13-12-
InChIKeyNGQFHBVKUGGLDZ-SEYXRHQNSA-N
MW460.66 g/mol
LogP5.97
Rot. Bonds10

About 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70407709) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70407709
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)(C)C(/C=C\C1C(OC2CCCCO2)CC2CC(=O)CC21)OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-4-5-14-28(2,3)25(33-27-11-7-9-16-31-27)13-12-22-23-19-21(29)17-20(23)18-24(22)32-26-10-6-8-15-30-26/h4,12-13,20,22-27H,1,5-11,14-19H2,2-3H3/b13-12-
InChIKeyNGQFHBVKUGGLDZ-SEYXRHQNSA-N
XLogP5.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70407709) is 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CCCC(C)(C)C(/C=C\C1C(OC2CCCCO2)CC2CC(=O)CC21)OC1CCCCO1.
What is the InChIKey of 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is NGQFHBVKUGGLDZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H44O5/c1-4-5-14-28(2,3)25(33-27-11-7-9-16-31-27)13-12-22-23-19-21(29)17-20(23)18-24(22)32-26-10-6-8-15-30-26/h4,12-13,20,22-27H,1,5-11,14-19H2,2-3H3/b13-12-.
What are the key properties of 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 460.66 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70407709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).