2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one

C31H47NO3 — CID 129190547

IUPAC2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(OCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C31H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-35-30(34-5-2)26-32-27(3)28-23-20-21-24-29(28)31(32)33/h9-10,12-13,20-21,23-24,30H,3-8,11,14-19,22,25-26H2,1-2H3/b10-9-,13-12-
InChIKeyAITDDKXZSBKGMG-UTJQPWESSA-N
MW481.72 g/mol
LogP8.31
Rot. Bonds20

About 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one

2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one (PubChem CID 129190547) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one
PubChem CID129190547
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(OCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C31H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-35-30(34-5-2)26-32-27(3)28-23-20-21-24-29(28)31(32)33/h9-10,12-13,20-21,23-24,30H,3-8,11,14-19,22,25-26H2,1-2H3/b10-9-,13-12-
InChIKeyAITDDKXZSBKGMG-UTJQPWESSA-N
XLogP8.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one with MolForge

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Related Compounds

2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
CID 67296486
2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione
CID 77448116
1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione
CID 123146093
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
CID 53339128
1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085
2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione
CID 129190512
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol
CID 53340855
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
CID 165175118
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one (CID 129190547) is 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1CC(OCC)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one?
The InChIKey is AITDDKXZSBKGMG-UTJQPWESSA-N. The full InChI is InChI=1S/C31H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-35-30(34-5-2)26-32-27(3)28-23-20-21-24-29(28)31(32)33/h9-10,12-13,20-21,23-24,30H,3-8,11,14-19,22,25-26H2,1-2H3/b10-9-,13-12-.
What are the key properties of 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one?
2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one has a molecular weight of 481.72 g/mol, XLogP of 8.31, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 129190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).