1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one

C14H16O2 — CID 115802815

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C14H16O2/c1-10(2)3-6-14(15)11-4-5-12-8-16-9-13(12)7-11/h4-5,7H,1,3,6,8-9H2,2H3
InChIKeyFDHNZJDZQVESJB-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.26
Rot. Bonds4

About 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one

1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one (PubChem CID 115802815) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one
PubChem CID115802815
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C14H16O2/c1-10(2)3-6-14(15)11-4-5-12-8-16-9-13(12)7-11/h4-5,7H,1,3,6,8-9H2,2H3
InChIKeyFDHNZJDZQVESJB-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

1-(1,3-dihydro-2-benzofuran-5-yl)hexan-1-one
CID 25187486
2-amino-1-(1,3-dihydro-2-benzofuran-5-yl)ethanone
CID 65180261
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(3,4-dimethylphenyl)ethanone
CID 63019334
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(4-iodophenyl)ethanone
CID 114974112
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(4-fluorophenyl)ethanone
CID 63019690
1-(1,3-dihydro-2-benzofuran-5-yl)-2-propan-2-yloxyethanone
CID 115785102
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024345
1-(1,3-dihydro-2-benzofuran-5-yl)-3-thiophen-3-ylpropan-1-one
CID 114972119
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
2-(3-bromophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanone
CID 63020393

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one (CID 115802815) is 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1ccc2c(c1)COC2.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one?
The InChIKey is FDHNZJDZQVESJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10(2)3-6-14(15)11-4-5-12-8-16-9-13(12)7-11/h4-5,7H,1,3,6,8-9H2,2H3.
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one?
1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one is sourced from PubChem (CID 115802815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).