1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one

C14H16O2 — CID 105112573

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H16O2/c1-10(2)9-13(15)14-12-6-4-3-5-11(12)7-8-16-14/h3-6,14H,1,7-9H2,2H3
InChIKeyCBCLDGQQSDFIOR-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.84
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one

1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one (PubChem CID 105112573) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
PubChem CID105112573
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H16O2/c1-10(2)9-13(15)14-12-6-4-3-5-11(12)7-8-16-14/h3-6,14H,1,7-9H2,2H3
InChIKeyCBCLDGQQSDFIOR-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
CID 105129051
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one (CID 105112573) is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one?
The InChIKey is CBCLDGQQSDFIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10(2)9-13(15)14-12-6-4-3-5-11(12)7-8-16-14/h3-6,14H,1,7-9H2,2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one?
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 105112573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).