3-hex-1-enyl-2,3-dihydroisoindol-1-one

C14H17NO — CID 174651574

IUPAC3-hex-1-enyl-2,3-dihydroisoindol-1-one
SMILESCCCCC=CC1NC(=O)c2ccccc21
InChIInChI=1S/C14H17NO/c1-2-3-4-5-10-13-11-8-6-7-9-12(11)14(16)15-13/h5-10,13H,2-4H2,1H3,(H,15,16)
InChIKeyWIQIGHSRWBZFPK-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.22
Rot. Bonds4

About 3-hex-1-enyl-2,3-dihydroisoindol-1-one

3-hex-1-enyl-2,3-dihydroisoindol-1-one (PubChem CID 174651574) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-hex-1-enyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-hex-1-enyl-2,3-dihydroisoindol-1-one
PubChem CID174651574
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-hex-1-enyl-2,3-dihydroisoindol-1-one
SMILESCCCCC=CC1NC(=O)c2ccccc21
InChIInChI=1S/C14H17NO/c1-2-3-4-5-10-13-11-8-6-7-9-12(11)14(16)15-13/h5-10,13H,2-4H2,1H3,(H,15,16)
InChIKeyWIQIGHSRWBZFPK-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid
CID 174884138
3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one
CID 174740484
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
4-butyl-3,4-dihydro-2H-isoquinolin-1-one
CID 54043553
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
CID 46223892
9-nonyl-9H-fluorene
CID 22568532
2-[(E)-hex-1-enyl]cyclopropan-1-one
CID 131236727
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
(3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one
CID 10587504
2-hexadec-7-enyl-1,2-dihydroindol-3-one;naphthalene
CID 70259072

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-enyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-hex-1-enyl-2,3-dihydroisoindol-1-one (CID 174651574) is 3-hex-1-enyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-hex-1-enyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-hex-1-enyl-2,3-dihydroisoindol-1-one is CCCCC=CC1NC(=O)c2ccccc21.
What is the InChIKey of 3-hex-1-enyl-2,3-dihydroisoindol-1-one?
The InChIKey is WIQIGHSRWBZFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-3-4-5-10-13-11-8-6-7-9-12(11)14(16)15-13/h5-10,13H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-hex-1-enyl-2,3-dihydroisoindol-1-one?
3-hex-1-enyl-2,3-dihydroisoindol-1-one has a molecular weight of 215.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-enyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 174651574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).