dibutyl heptadecanedioate

C25H48O4 — CID 87117348

IUPACdibutyl heptadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C25H48O4/c1-3-5-22-28-24(26)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(27)29-23-6-4-2/h3-23H2,1-2H3
InChIKeyROORXDPEZAPFKY-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.52
Rot. Bonds22

About dibutyl heptadecanedioate

dibutyl heptadecanedioate (PubChem CID 87117348) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dibutyl heptadecanedioate.

Molecular Properties

Compound Namedibutyl heptadecanedioate
PubChem CID87117348
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedibutyl heptadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C25H48O4/c1-3-5-22-28-24(26)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(27)29-23-6-4-2/h3-23H2,1-2H3
InChIKeyROORXDPEZAPFKY-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.52
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

butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245

Frequently Asked Questions

What is the IUPAC name of dibutyl heptadecanedioate?
The IUPAC name of dibutyl heptadecanedioate (CID 87117348) is dibutyl heptadecanedioate.
What is the SMILES notation for dibutyl heptadecanedioate?
The canonical SMILES for dibutyl heptadecanedioate is CCCCOC(=O)CCCCCCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of dibutyl heptadecanedioate?
The InChIKey is ROORXDPEZAPFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-22-28-24(26)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(27)29-23-6-4-2/h3-23H2,1-2H3.
What are the key properties of dibutyl heptadecanedioate?
dibutyl heptadecanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl heptadecanedioate is sourced from PubChem (CID 87117348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).