dihexadecyl oct-4-enedioate

C40H76O4 — CID 173208049

IUPACdihexadecyl oct-4-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC=CCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-37-43-39(41)35-31-27-28-32-36-40(42)44-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-38H2,1-2H3
InChIKeyWWVBPIMXESXVEV-UHFFFAOYSA-N
MW621.04 g/mol
LogP13.15
Rot. Bonds36

About dihexadecyl oct-4-enedioate

dihexadecyl oct-4-enedioate (PubChem CID 173208049) has the molecular formula C40H76O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is dihexadecyl oct-4-enedioate.

Molecular Properties

Compound Namedihexadecyl oct-4-enedioate
PubChem CID173208049
Molecular FormulaC40H76O4
Molecular Weight621.04 g/mol
Exact Mass620.57
IUPAC Namedihexadecyl oct-4-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC=CCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-37-43-39(41)35-31-27-28-32-36-40(42)44-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-38H2,1-2H3
InChIKeyWWVBPIMXESXVEV-UHFFFAOYSA-N
XLogP13.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.04
LogP ≤ 513.15
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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Related Compounds

butyl undec-4-enoate
CID 123192913
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
butyl (E)-dec-4-enoate
CID 88959422
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241
hentriacontyl (Z)-octadec-9-enoate
CID 166097766
tetracosyl (Z)-icos-11-enoate
CID 72710761
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230

Frequently Asked Questions

What is the IUPAC name of dihexadecyl oct-4-enedioate?
The IUPAC name of dihexadecyl oct-4-enedioate (CID 173208049) is dihexadecyl oct-4-enedioate.
What is the SMILES notation for dihexadecyl oct-4-enedioate?
The canonical SMILES for dihexadecyl oct-4-enedioate is CCCCCCCCCCCCCCCCOC(=O)CCC=CCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecyl oct-4-enedioate?
The InChIKey is WWVBPIMXESXVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-37-43-39(41)35-31-27-28-32-36-40(42)44-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-38H2,1-2H3.
What are the key properties of dihexadecyl oct-4-enedioate?
dihexadecyl oct-4-enedioate has a molecular weight of 621.04 g/mol, XLogP of 13.15, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl oct-4-enedioate is sourced from PubChem (CID 173208049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).