3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one

C17H21NO — CID 100935741

IUPAC3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one
SMILESC=CCCCN1C(=O)c2ccccc2C1(C)CC=C
InChIInChI=1S/C17H21NO/c1-4-6-9-13-18-16(19)14-10-7-8-11-15(14)17(18,3)12-5-2/h4-5,7-8,10-11H,1-2,6,9,12-13H2,3H3
InChIKeyGXLVKANBGLAOLQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.90
Rot. Bonds6

About 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one

3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one (PubChem CID 100935741) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one.

Molecular Properties

Compound Name3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one
PubChem CID100935741
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one
SMILESC=CCCCN1C(=O)c2ccccc2C1(C)CC=C
InChIInChI=1S/C17H21NO/c1-4-6-9-13-18-16(19)14-10-7-8-11-15(14)17(18,3)12-5-2/h4-5,7-8,10-11H,1-2,6,9,12-13H2,3H3
InChIKeyGXLVKANBGLAOLQ-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal
CID 143194298
6,12-dimethyl-6,12-bis(prop-2-enyl)indeno[1,2-b]fluorene
CID 155763593
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
3-hydroxy-3-(4-methylphenyl)-2-prop-2-enylisoindol-1-one
CID 2841309
(1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione
CID 101346797
2-undeca-1,10-dien-6-ylisoindole-1,3-dione
CID 11323980
3,3-dimethyl-2-oxidoisoindol-1-one
CID 172579170
(3S)-1-methyl-3-[(3S)-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-3-prop-2-enylindol-2-one
CID 102235966
2-hept-6-enoxyisoindole-1,3-dione
CID 162768811
2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428619
isoindole-1,3-dione;pent-4-en-1-ol
CID 142866906

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one?
The IUPAC name of 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one (CID 100935741) is 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one.
What is the SMILES notation for 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one?
The canonical SMILES for 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one is C=CCCCN1C(=O)c2ccccc2C1(C)CC=C.
What is the InChIKey of 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one?
The InChIKey is GXLVKANBGLAOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-4-6-9-13-18-16(19)14-10-7-8-11-15(14)17(18,3)12-5-2/h4-5,7-8,10-11H,1-2,6,9,12-13H2,3H3.
What are the key properties of 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one?
3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one has a molecular weight of 255.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one is sourced from PubChem (CID 100935741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).