1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one

C14H16O2 — CID 114473710

IUPAC1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)C1COc2ccccc21
InChIInChI=1S/C14H16O2/c1-10(2)7-8-13(15)12-9-16-14-6-4-3-5-11(12)14/h3-6,12H,1,7-9H2,2H3
InChIKeySUYKDUCXZSWXFL-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.09
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one

1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one (PubChem CID 114473710) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one
PubChem CID114473710
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)C1COc2ccccc21
InChIInChI=1S/C14H16O2/c1-10(2)7-8-13(15)12-9-16-14-6-4-3-5-11(12)14/h3-6,12H,1,7-9H2,2H3
InChIKeySUYKDUCXZSWXFL-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
CID 114473574
N-(3-methylbut-3-enyl)-2,3-dihydro-1-benzofuran-3-amine
CID 114472320
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-amine
CID 114475780
2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124677193
1-(2,3-dihydro-1-benzofuran-3-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642467
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 94867438
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
(3S)-N-[(1R,2R)-2-ethylcyclopropyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 99808270
N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 83179536
2-[(2-amino-2-oxoethyl)-(2,3-dihydro-1-benzofuran-3-carbonyl)amino]acetic acid
CID 107434626

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one (CID 114473710) is 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)C1COc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one?
The InChIKey is SUYKDUCXZSWXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10(2)7-8-13(15)12-9-16-14-6-4-3-5-11(12)14/h3-6,12H,1,7-9H2,2H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one?
1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one is sourced from PubChem (CID 114473710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).