dihexadecyl butanedioate

C36H70O4 — CID 3572854

IUPACdihexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-35(37)31-32-36(38)40-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyLMBSJQLSUSUWQR-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.82
Rot. Bonds33

About dihexadecyl butanedioate

dihexadecyl butanedioate (PubChem CID 3572854) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is dihexadecyl butanedioate.

Molecular Properties

Compound Namedihexadecyl butanedioate
PubChem CID3572854
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Namedihexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-35(37)31-32-36(38)40-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyLMBSJQLSUSUWQR-UHFFFAOYSA-N
XLogP11.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402

Frequently Asked Questions

What is the IUPAC name of dihexadecyl butanedioate?
The IUPAC name of dihexadecyl butanedioate (CID 3572854) is dihexadecyl butanedioate.
What is the SMILES notation for dihexadecyl butanedioate?
The canonical SMILES for dihexadecyl butanedioate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecyl butanedioate?
The InChIKey is LMBSJQLSUSUWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-35(37)31-32-36(38)40-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of dihexadecyl butanedioate?
dihexadecyl butanedioate has a molecular weight of 566.95 g/mol, XLogP of 11.82, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl butanedioate is sourced from PubChem (CID 3572854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).