ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H27NO2 — CID 163385505

IUPACethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC.CCCC1C=CC(C)C2C(=O)N(CC)C(=O)C12
InChIInChI=1S/C14H21NO2.C2H6/c1-4-6-10-8-7-9(3)11-12(10)14(17)15(5-2)13(11)16;1-2/h7-12H,4-6H2,1-3H3;1-2H3
InChIKeyBOWMUTRXKWDWOV-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.26
Rot. Bonds3

About ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 163385505) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID163385505
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC.CCCC1C=CC(C)C2C(=O)N(CC)C(=O)C12
InChIInChI=1S/C14H21NO2.C2H6/c1-4-6-10-8-7-9(3)11-12(10)14(17)15(5-2)13(11)16;1-2/h7-12H,4-6H2,1-3H3;1-2H3
InChIKeyBOWMUTRXKWDWOV-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mgk 264
CID 101008927
N-2-Ethylhexylbicycloheptenedicarboximide
CID 8227
2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 95074
Endomide
CID 20055317
1,2,3,6-tetrahydro-N-octyl-3,6-methanophthalimide
CID 94343
[3-(4,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-propyl]-trimethyl-ammonium
CID 646692
2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-4,7-ethano-1H-isoindole-1,3(2H)-dione
CID 25911
2-[3-(dimethylamino)propyl]-4,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2859057
4a,8a-Naphthalenedicarboximide, N-(3-(dimethylamino)propyl)-1,4,5,8-tetrahydro-
CID 27963
2,5-Pyrrolidinedione, 1-(2-hydroxyethyl)-3-(tetradecen-1-yl)-
CID 6436612
3-(1,3-Diketo-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethyl-ammonium;iodide
CID 646693
(2R,6S)-4-ethyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44427996

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 163385505) is ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC.CCCC1C=CC(C)C2C(=O)N(CC)C(=O)C12.
What is the InChIKey of ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BOWMUTRXKWDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C2H6/c1-4-6-10-8-7-9(3)11-12(10)14(17)15(5-2)13(11)16;1-2/h7-12H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 265.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 163385505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).