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

C15H18O2 — CID 103455479

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H18O2/c1-11(2)9-14(16)5-3-12-4-6-15-13(10-12)7-8-17-15/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyQDMSFDPQEMNXSK-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.09
Rot. Bonds4

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

1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one (PubChem CID 103455479) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
PubChem CID103455479
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H18O2/c1-11(2)9-14(16)5-3-12-4-6-15-13(10-12)7-8-17-15/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyQDMSFDPQEMNXSK-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.09
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

1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
N-(4-acetylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 53352123
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
5-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropentan-3-one
CID 65446247
6-amino-1-(2,3-dihydro-1-benzofuran-5-yl)heptan-3-one
CID 116571723
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-6-methylheptan-3-one
CID 116553577
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
1-(cyclopenten-1-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 103447993
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570041
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(furan-3-yl)propan-1-one
CID 65444924

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one (CID 103455479) is 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one is CC(C)=CC(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one?
The InChIKey is QDMSFDPQEMNXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-11(2)9-14(16)5-3-12-4-6-15-13(10-12)7-8-17-15/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one?
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one has a molecular weight of 230.31 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-5-yl)-5-methylhex-4-en-3-one is sourced from PubChem (CID 103455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).