(E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione

C20H30O5 — CID 171362197

IUPAC(E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione
SMILESCCCCC/C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)C1C(=O)OC(C)=C1OC
InChIInChI=1S/C20H30O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h10-11,13-14,17H,6-9,12H2,1-5H3/b11-10+/t13-,14+,17?/m0/s1
InChIKeyCWJLRVUIPBVCFX-SVHSIPNMSA-N
MW350.46 g/mol
LogP3.97
Rot. Bonds11

About (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione

(E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione (PubChem CID 171362197) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione.

Molecular Properties

Compound Name(E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione
PubChem CID171362197
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione
SMILESCCCCC/C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)C1C(=O)OC(C)=C1OC
InChIInChI=1S/C20H30O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h10-11,13-14,17H,6-9,12H2,1-5H3/b11-10+/t13-,14+,17?/m0/s1
InChIKeyCWJLRVUIPBVCFX-SVHSIPNMSA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione 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 (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione?
The IUPAC name of (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione (CID 171362197) is (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione.
What is the SMILES notation for (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione?
The canonical SMILES for (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione is CCCCC/C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)C1C(=O)OC(C)=C1OC.
What is the InChIKey of (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione?
The InChIKey is CWJLRVUIPBVCFX-SVHSIPNMSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h10-11,13-14,17H,6-9,12H2,1-5H3/b11-10+/t13-,14+,17?/m0/s1.
What are the key properties of (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione?
(E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione has a molecular weight of 350.46 g/mol, XLogP of 3.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,4S)-1-(4-methoxy-5-methyl-2-oxo-3H-furan-3-yl)-2,4-dimethyldodec-6-ene-1,5-dione is sourced from PubChem (CID 171362197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).