3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one

C17H20O2 — CID 102417197

IUPAC3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one
SMILESC=CC1(CCC=C(C)C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H20O2/c1-4-17(11-7-8-13(2)3)12-14-9-5-6-10-15(14)16(18)19-17/h4-6,8-10H,1,7,11-12H2,2-3H3
InChIKeyLYVQPUPCXZZOSR-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.07
Rot. Bonds4

About 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one

3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one (PubChem CID 102417197) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one
PubChem CID102417197
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one
SMILESC=CC1(CCC=C(C)C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H20O2/c1-4-17(11-7-8-13(2)3)12-14-9-5-6-10-15(14)16(18)19-17/h4-6,8-10H,1,7,11-12H2,2-3H3
InChIKeyLYVQPUPCXZZOSR-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.07
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

methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 134845951
(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
CID 95627890
7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one
CID 100959797
2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one
CID 25023064
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
CID 175365018
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
(2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]-3H-inden-1-one
CID 134962891
(2S)-2-hydroxy-2-[(1R)-1-phenylprop-2-enyl]-3H-inden-1-one
CID 134962581
5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one
CID 11194863
(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 683470
[(2Z)-3-but-3-enyl-7-methylocta-2,6-dienyl]-dimethyl-phenylsilane
CID 101153076

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one?
The IUPAC name of 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one (CID 102417197) is 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one.
What is the SMILES notation for 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one?
The canonical SMILES for 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one is C=CC1(CCC=C(C)C)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one?
The InChIKey is LYVQPUPCXZZOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-4-17(11-7-8-13(2)3)12-14-9-5-6-10-15(14)16(18)19-17/h4-6,8-10H,1,7,11-12H2,2-3H3.
What are the key properties of 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one?
3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one has a molecular weight of 256.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-(4-methylpent-3-enyl)-4H-isochromen-1-one is sourced from PubChem (CID 102417197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).