1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione

C34H57NO4 — CID 123146093

IUPAC1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione
SMILESCC=CC1=C(C)C(=O)N(CC(OCCCCCC)OCCCCCCCCC=CCC=CCCCCC)C1=O
InChIInChI=1S/C34H57NO4/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-39-32(38-27-24-11-9-6-2)29-35-33(36)30(4)31(26-7-3)34(35)37/h7,13-14,16-17,26,32H,5-6,8-12,15,18-25,27-29H2,1-4H3
InChIKeyJGZLJNUKSFQLCK-UHFFFAOYSA-N
MW543.83 g/mol
LogP9.00
Rot. Bonds25

About 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione

1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione (PubChem CID 123146093) has the molecular formula C34H57NO4 and a molecular weight of 543.83 g/mol. Its IUPAC name is 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione
PubChem CID123146093
Molecular FormulaC34H57NO4
Molecular Weight543.83 g/mol
Exact Mass543.43
IUPAC Name1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione
SMILESCC=CC1=C(C)C(=O)N(CC(OCCCCCC)OCCCCCCCCC=CCC=CCCCCC)C1=O
InChIInChI=1S/C34H57NO4/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-39-32(38-27-24-11-9-6-2)29-35-33(36)30(4)31(26-7-3)34(35)37/h7,13-14,16-17,26,32H,5-6,8-12,15,18-25,27-29H2,1-4H3
InChIKeyJGZLJNUKSFQLCK-UHFFFAOYSA-N
XLogP9.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione with MolForge

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Related Compounds

2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
CID 67296486
2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one
CID 129190547
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
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
CID 165175118
1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol
CID 53340855
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione
CID 77448116
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione?
The IUPAC name of 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione (CID 123146093) is 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione is CC=CC1=C(C)C(=O)N(CC(OCCCCCC)OCCCCCCCCC=CCC=CCCCCC)C1=O.
What is the InChIKey of 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione?
The InChIKey is JGZLJNUKSFQLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57NO4/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-39-32(38-27-24-11-9-6-2)29-35-33(36)30(4)31(26-7-3)34(35)37/h7,13-14,16-17,26,32H,5-6,8-12,15,18-25,27-29H2,1-4H3.
What are the key properties of 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione?
1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione has a molecular weight of 543.83 g/mol, XLogP of 9.00, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione is sourced from PubChem (CID 123146093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).