dihexadecyl hex-3-enedioate

C38H72O4 — CID 91114814

IUPACdihexadecyl hex-3-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC=CCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28,31-36H2,1-2H3
InChIKeyIHGWKFOHHZBBQO-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.37
Rot. Bonds34

About dihexadecyl hex-3-enedioate

dihexadecyl hex-3-enedioate (PubChem CID 91114814) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is dihexadecyl hex-3-enedioate.

Molecular Properties

Compound Namedihexadecyl hex-3-enedioate
PubChem CID91114814
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Namedihexadecyl hex-3-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC=CCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28,31-36H2,1-2H3
InChIKeyIHGWKFOHHZBBQO-UHFFFAOYSA-N
XLogP12.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihexadecyl hex-3-enedioate?
The IUPAC name of dihexadecyl hex-3-enedioate (CID 91114814) is dihexadecyl hex-3-enedioate.
What is the SMILES notation for dihexadecyl hex-3-enedioate?
The canonical SMILES for dihexadecyl hex-3-enedioate is CCCCCCCCCCCCCCCCOC(=O)CC=CCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecyl hex-3-enedioate?
The InChIKey is IHGWKFOHHZBBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28,31-36H2,1-2H3.
What are the key properties of dihexadecyl hex-3-enedioate?
dihexadecyl hex-3-enedioate has a molecular weight of 592.99 g/mol, XLogP of 12.37, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl hex-3-enedioate is sourced from PubChem (CID 91114814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).