4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane

C51H88N2O4 — CID 176669539

IUPAC4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane
SMILESC=CC(CCC(=C)C)N1Cc2c(CCCC)cccc2C1=O.C=Cc1cccc(CCCCCC)c1CCC(C=O)CCCONC.CC.CC.CC.CCOC
InChIInChI=1S/C22H35NO2.C20H27NO.C3H8O.3C2H6/c1-4-6-7-8-12-21-14-9-13-20(5-2)22(21)16-15-19(18-24)11-10-17-25-23-3;1-5-7-9-16-10-8-11-18-19(16)14-21(20(18)22)17(6-2)13-12-15(3)4;1-3-4-2;3*1-2/h5,9,13-14,18-19,23H,2,4,6-8,10-12,15-17H2,1,3H3;6,8,10-11,17H,2-3,5,7,9,12-14H2,1,4H3;3H2,1-2H3;3*1-2H3
InChIKeyKJYJVXAQFNIDJN-UHFFFAOYSA-N
MW793.27 g/mol
LogP13.76
Rot. Bonds24

About 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane

4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane (PubChem CID 176669539) has the molecular formula C51H88N2O4 and a molecular weight of 793.27 g/mol. Its IUPAC name is 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane.

Molecular Properties

Compound Name4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane
PubChem CID176669539
Molecular FormulaC51H88N2O4
Molecular Weight793.27 g/mol
Exact Mass792.67
IUPAC Name4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane
SMILESC=CC(CCC(=C)C)N1Cc2c(CCCC)cccc2C1=O.C=Cc1cccc(CCCCCC)c1CCC(C=O)CCCONC.CC.CC.CC.CCOC
InChIInChI=1S/C22H35NO2.C20H27NO.C3H8O.3C2H6/c1-4-6-7-8-12-21-14-9-13-20(5-2)22(21)16-15-19(18-24)11-10-17-25-23-3;1-5-7-9-16-10-8-11-18-19(16)14-21(20(18)22)17(6-2)13-12-15(3)4;1-3-4-2;3*1-2/h5,9,13-14,18-19,23H,2,4,6-8,10-12,15-17H2,1,3H3;6,8,10-11,17H,2-3,5,7,9,12-14H2,1,4H3;3H2,1-2H3;3*1-2H3
InChIKeyKJYJVXAQFNIDJN-UHFFFAOYSA-N
XLogP13.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.27
LogP ≤ 513.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[7-[3-[2-[2-[2-[3-[3-formyl-2-[[methyl-[5-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 153393771
2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal
CID 167279882
2,3-dioctylbenzaldehyde
CID 175319778
2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701386
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
(2-butyl-6-ethenylphenyl)methanamine
CID 70520370
acetic acid;1-butyl-2-ethenylbenzene
CID 174903313
1,2-bis(ethenyl)-3-octadecylbenzene
CID 18628258
4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921154
(2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile
CID 166701170
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
1-butyl-2-chloro-3-ethenylbenzene
CID 174299293

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane?
The IUPAC name of 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane (CID 176669539) is 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane.
What is the SMILES notation for 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane?
The canonical SMILES for 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane is C=CC(CCC(=C)C)N1Cc2c(CCCC)cccc2C1=O.C=Cc1cccc(CCCCCC)c1CCC(C=O)CCCONC.CC.CC.CC.CCOC.
What is the InChIKey of 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane?
The InChIKey is KJYJVXAQFNIDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2.C20H27NO.C3H8O.3C2H6/c1-4-6-7-8-12-21-14-9-13-20(5-2)22(21)16-15-19(18-24)11-10-17-25-23-3;1-5-7-9-16-10-8-11-18-19(16)14-21(20(18)22)17(6-2)13-12-15(3)4;1-3-4-2;3*1-2/h5,9,13-14,18-19,23H,2,4,6-8,10-12,15-17H2,1,3H3;6,8,10-11,17H,2-3,5,7,9,12-14H2,1,4H3;3H2,1-2H3;3*1-2H3.
What are the key properties of 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane?
4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane has a molecular weight of 793.27 g/mol, XLogP of 13.76, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane is sourced from PubChem (CID 176669539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).