3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C23H34O3 — CID 135007884

IUPAC3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCCC(/C=C/C=C/C1=C2CCCC2CC1=O)OC1CCCCO1
InChIInChI=1S/C23H34O3/c1-2-3-4-11-19(26-23-15-7-8-16-25-23)12-5-6-13-21-20-14-9-10-18(20)17-22(21)24/h5-6,12-13,18-19,23H,2-4,7-11,14-17H2,1H3/b12-5+,13-6+
InChIKeyJGNHRIPMLZPZHP-BYDSPXIWSA-N
MW358.52 g/mol
LogP5.66
Rot. Bonds9

About 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 135007884) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID135007884
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCCC(/C=C/C=C/C1=C2CCCC2CC1=O)OC1CCCCO1
InChIInChI=1S/C23H34O3/c1-2-3-4-11-19(26-23-15-7-8-16-25-23)12-5-6-13-21-20-14-9-10-18(20)17-22(21)24/h5-6,12-13,18-19,23H,2-4,7-11,14-17H2,1H3/b12-5+,13-6+
InChIKeyJGNHRIPMLZPZHP-BYDSPXIWSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 135007884) is 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCCCCC(/C=C/C=C/C1=C2CCCC2CC1=O)OC1CCCCO1.
What is the InChIKey of 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is JGNHRIPMLZPZHP-BYDSPXIWSA-N. The full InChI is InChI=1S/C23H34O3/c1-2-3-4-11-19(26-23-15-7-8-16-25-23)12-5-6-13-21-20-14-9-10-18(20)17-22(21)24/h5-6,12-13,18-19,23H,2-4,7-11,14-17H2,1H3/b12-5+,13-6+.
What are the key properties of 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 358.52 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-5-(oxan-2-yloxy)deca-1,3-dienyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 135007884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).