(3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

C25H34O4 — CID 162966329

IUPAC(3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@@H]1C/C(=C/CC/C(C)=C/CC/C(C)=C\CCC2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C25H34O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h9-10,13-15,23H,5-8,11-12,16-17H2,1-4H3/b19-10-,20-9+,22-13-/t23-/m1/s1
InChIKeyHMIMYYCYXSOXED-KQCPJXSBSA-N
MW398.54 g/mol
LogP5.91
Rot. Bonds10

About (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

(3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 162966329) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID162966329
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@@H]1C/C(=C/CC/C(C)=C/CC/C(C)=C\CCC2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C25H34O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h9-10,13-15,23H,5-8,11-12,16-17H2,1-4H3/b19-10-,20-9+,22-13-/t23-/m1/s1
InChIKeyHMIMYYCYXSOXED-KQCPJXSBSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-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 (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (CID 162966329) is (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is CC(C)=C[C@@H]1C/C(=C/CC/C(C)=C/CC/C(C)=C\CCC2=CC(=O)OC2)C(=O)O1.
What is the InChIKey of (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is HMIMYYCYXSOXED-KQCPJXSBSA-N. The full InChI is InChI=1S/C25H34O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h9-10,13-15,23H,5-8,11-12,16-17H2,1-4H3/b19-10-,20-9+,22-13-/t23-/m1/s1.
What are the key properties of (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
(3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 398.54 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 162966329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).