dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one

C35H50O6 — CID 174557050

IUPACdioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one
SMILESC=CC(=O)CCOc1ccccc1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C11H12O2/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-2-10(12)8-9-13-11-6-4-3-5-7-11/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2-7H,1,8-9H2
InChIKeyUFDURYBYDBCLGA-UHFFFAOYSA-N
MW566.78 g/mol
LogP8.93
Rot. Bonds21

About dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one

dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one (PubChem CID 174557050) has the molecular formula C35H50O6 and a molecular weight of 566.78 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one
PubChem CID174557050
Molecular FormulaC35H50O6
Molecular Weight566.78 g/mol
Exact Mass566.36
IUPAC Namedioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one
SMILESC=CC(=O)CCOc1ccccc1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C11H12O2/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-2-10(12)8-9-13-11-6-4-3-5-7-11/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2-7H,1,8-9H2
InChIKeyUFDURYBYDBCLGA-UHFFFAOYSA-N
XLogP8.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91719806
1-O-octyl 2-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719826
dioctyl benzene-1,2-dicarboxylate;phenoxybenzene
CID 158493945
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one (CID 174557050) is dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one is C=CC(=O)CCOc1ccccc1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one?
The InChIKey is UFDURYBYDBCLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C11H12O2/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-2-10(12)8-9-13-11-6-4-3-5-7-11/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2-7H,1,8-9H2.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one?
dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one has a molecular weight of 566.78 g/mol, XLogP of 8.93, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one is sourced from PubChem (CID 174557050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).