4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one

C15H20O2 — CID 71435602

IUPAC4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one
SMILESC=CC(C)=CC1OCC2(C)CCC(=O)C(C)=C12
InChIInChI=1S/C15H20O2/c1-5-10(2)8-13-14-11(3)12(16)6-7-15(14,4)9-17-13/h5,8,13H,1,6-7,9H2,2-4H3
InChIKeyNYCIXAIPHCQNDD-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.20
Rot. Bonds2

About 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one

4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one (PubChem CID 71435602) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one.

Molecular Properties

Compound Name4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one
PubChem CID71435602
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one
SMILESC=CC(C)=CC1OCC2(C)CCC(=O)C(C)=C12
InChIInChI=1S/C15H20O2/c1-5-10(2)8-13-14-11(3)12(16)6-7-15(14,4)9-17-13/h5,8,13H,1,6-7,9H2,2-4H3
InChIKeyNYCIXAIPHCQNDD-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one with MolForge

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Related Compounds

Theaspirone A
CID 5321925
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
11,13-Dehydromazdasantonin
CID 50908403
(-)-Theaspirone
CID 12443396
(8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-6H-benzo[f][1]benzofuran-2-one
CID 14355374
(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione
CID 163018433
(1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione
CID 163101082
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 87442185
Rhizonone
CID 10800930
6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
CID 139256436
(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CID 11830646
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122

Frequently Asked Questions

What is the IUPAC name of 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one?
The IUPAC name of 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one (CID 71435602) is 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one.
What is the SMILES notation for 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one?
The canonical SMILES for 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one is C=CC(C)=CC1OCC2(C)CCC(=O)C(C)=C12.
What is the InChIKey of 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one?
The InChIKey is NYCIXAIPHCQNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-10(2)8-13-14-11(3)12(16)6-7-15(14,4)9-17-13/h5,8,13H,1,6-7,9H2,2-4H3.
What are the key properties of 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one?
4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one has a molecular weight of 232.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7a-dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one is sourced from PubChem (CID 71435602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).