diundecyl 2-phenylbutanedioate

C32H54O4 — CID 101304510

IUPACdiundecyl 2-phenylbutanedioate
SMILESCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-22-26-35-31(33)28-30(29-24-20-19-21-25-29)32(34)36-27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,30H,3-18,22-23,26-28H2,1-2H3
InChIKeyFMQQMDTYRVFWAG-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.31
Rot. Bonds24

About diundecyl 2-phenylbutanedioate

diundecyl 2-phenylbutanedioate (PubChem CID 101304510) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is diundecyl 2-phenylbutanedioate.

Molecular Properties

Compound Namediundecyl 2-phenylbutanedioate
PubChem CID101304510
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Namediundecyl 2-phenylbutanedioate
SMILESCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-22-26-35-31(33)28-30(29-24-20-19-21-25-29)32(34)36-27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,30H,3-18,22-23,26-28H2,1-2H3
InChIKeyFMQQMDTYRVFWAG-UHFFFAOYSA-N
XLogP9.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diundecyl 2-phenylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

didodecyl 2-phenylbutanedioate
CID 101304511
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
heptyl 2-phenylhexanoate
CID 67351180
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
butyl 2-phenyltetradecanoate
CID 70564720
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
dihexyl 2-phenylpropanedioate
CID 19931020
octyl 4-amino-3-phenylbutanoate
CID 69403918
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450

Frequently Asked Questions

What is the IUPAC name of diundecyl 2-phenylbutanedioate?
The IUPAC name of diundecyl 2-phenylbutanedioate (CID 101304510) is diundecyl 2-phenylbutanedioate.
What is the SMILES notation for diundecyl 2-phenylbutanedioate?
The canonical SMILES for diundecyl 2-phenylbutanedioate is CCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of diundecyl 2-phenylbutanedioate?
The InChIKey is FMQQMDTYRVFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-22-26-35-31(33)28-30(29-24-20-19-21-25-29)32(34)36-27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,30H,3-18,22-23,26-28H2,1-2H3.
What are the key properties of diundecyl 2-phenylbutanedioate?
diundecyl 2-phenylbutanedioate has a molecular weight of 502.78 g/mol, XLogP of 9.31, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diundecyl 2-phenylbutanedioate is sourced from PubChem (CID 101304510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).