dihexadecanoyl but-2-enedioate

C36H64O6 — CID 90876992

IUPACdihexadecanoyl but-2-enedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H64O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)41-35(39)31-32-36(40)42-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3
InChIKeySNOZBWUMNZFGDJ-UHFFFAOYSA-N
MW592.90 g/mol
LogP10.64
Rot. Bonds30

About dihexadecanoyl but-2-enedioate

dihexadecanoyl but-2-enedioate (PubChem CID 90876992) has the molecular formula C36H64O6 and a molecular weight of 592.90 g/mol. Its IUPAC name is dihexadecanoyl but-2-enedioate.

Molecular Properties

Compound Namedihexadecanoyl but-2-enedioate
PubChem CID90876992
Molecular FormulaC36H64O6
Molecular Weight592.90 g/mol
Exact Mass592.47
IUPAC Namedihexadecanoyl but-2-enedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H64O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)41-35(39)31-32-36(40)42-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3
InChIKeySNOZBWUMNZFGDJ-UHFFFAOYSA-N
XLogP10.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
CID 173040647
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
prop-2-enoyl tetradecanoate
CID 157201572
calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate
CID 174884218
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of dihexadecanoyl but-2-enedioate?
The IUPAC name of dihexadecanoyl but-2-enedioate (CID 90876992) is dihexadecanoyl but-2-enedioate.
What is the SMILES notation for dihexadecanoyl but-2-enedioate?
The canonical SMILES for dihexadecanoyl but-2-enedioate is CCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecanoyl but-2-enedioate?
The InChIKey is SNOZBWUMNZFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)41-35(39)31-32-36(40)42-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3.
What are the key properties of dihexadecanoyl but-2-enedioate?
dihexadecanoyl but-2-enedioate has a molecular weight of 592.90 g/mol, XLogP of 10.64, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecanoyl but-2-enedioate is sourced from PubChem (CID 90876992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).