1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one

C12H12O2 — CID 89001757

IUPAC1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
SMILESCC(=C)C(=O)C1=CC2C=CC=CC2O1
InChIInChI=1S/C12H12O2/c1-8(2)12(13)11-7-9-5-3-4-6-10(9)14-11/h3-7,9-10H,1H2,2H3
InChIKeyCVTHMPKVCHKBEO-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.70
Rot. Bonds2

About 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one

1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one (PubChem CID 89001757) has the molecular formula C12H12O2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
PubChem CID89001757
Molecular FormulaC12H12O2
Molecular Weight188.22 g/mol
Exact Mass188.08
IUPAC Name1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
SMILESCC(=C)C(=O)C1=CC2C=CC=CC2O1
InChIInChI=1S/C12H12O2/c1-8(2)12(13)11-7-9-5-3-4-6-10(9)14-11/h3-7,9-10H,1H2,2H3
InChIKeyCVTHMPKVCHKBEO-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity372

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-methoxy-2H-chromene-5,8-dione
CID 13842689
6-methoxy-2-methyl-2H-chromene-5,8-dione
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2,3-dimethyl-3,6-dihydro-2H-1-benzofuran-7-one
CID 20267367
2-methyl-2H-1-benzofuran-4-one
CID 21326096
3a,7a-Dihydro-1-benzofuran-2-carbaldehyde
CID 22420772
2,4-Dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 54290030
2-Propan-2-yl-6-propan-2-ylidenepyran-3-one
CID 60119452
2H-pyran-2-yl(2H-pyran-6-yl)methanone
CID 66751383
1-(2,4-Dihydro-1-benzofuran-7-yl)ethanone
CID 67621509
3-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methyl-3-oxopropanenitrile
CID 68051058

Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one (CID 89001757) is 1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one is CC(=C)C(=O)C1=CC2C=CC=CC2O1.
What is the InChIKey of 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
The InChIKey is CVTHMPKVCHKBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-8(2)12(13)11-7-9-5-3-4-6-10(9)14-11/h3-7,9-10H,1H2,2H3.
What are the key properties of 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one has a molecular weight of 188.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-Dihydro-1-benzofuran-2-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 89001757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).