(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one

C14H16O2 — CID 103454118

IUPAC(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1cccc2c1OCCC2
InChIInChI=1S/C14H16O2/c1-2-3-9-13(15)12-8-4-6-11-7-5-10-16-14(11)12/h3-4,6,8-9H,2,5,7,10H2,1H3/b9-3+
InChIKeyNHMPENMYKGFTRU-YCRREMRBSA-N
MW216.28 g/mol
LogP3.16
Rot. Bonds3

About (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one

(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one (PubChem CID 103454118) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one
PubChem CID103454118
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1cccc2c1OCCC2
InChIInChI=1S/C14H16O2/c1-2-3-9-13(15)12-8-4-6-11-7-5-10-16-14(11)12/h3-4,6,8-9H,2,5,7,10H2,1H3/b9-3+
InChIKeyNHMPENMYKGFTRU-YCRREMRBSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.16
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-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
(Z)-1-(3,4-dihydro-2H-chromen-8-yl)-2-ethylbut-2-en-1-one
CID 103447275
(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one
CID 103453398
3-amino-1-(3,4-dihydro-2H-chromen-8-yl)pentan-1-one
CID 114748089
2-amino-1-(3,4-dihydro-2H-chromen-8-yl)-2-methylbutan-1-one
CID 114747981
1-(3,4-dihydro-2H-chromen-8-yl)-3-ethoxypropan-1-one
CID 105133620
1-(3,4-dihydro-2H-chromen-8-yl)-2-(2-methylphenyl)ethanone
CID 114744040
2-(butan-2-ylamino)-1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 114747793
1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone
CID 114744206
1-(3,4-dihydro-2H-chromen-8-yl)-2-[1-(methylamino)cyclohexyl]ethanone
CID 114747898
1-(3,4-dihydro-2H-chromen-8-yl)-2-(prop-2-ynylamino)ethanone
CID 114747975
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811284

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one (CID 103454118) is (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one is CC/C=C/C(=O)c1cccc2c1OCCC2.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one?
The InChIKey is NHMPENMYKGFTRU-YCRREMRBSA-N. The full InChI is InChI=1S/C14H16O2/c1-2-3-9-13(15)12-8-4-6-11-7-5-10-16-14(11)12/h3-4,6,8-9H,2,5,7,10H2,1H3/b9-3+.
What are the key properties of (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one?
(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one is sourced from PubChem (CID 103454118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).