butyl pentacosanoate

C29H58O2 — CID 54548273

IUPACbutyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C29H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(30)31-28-6-4-2/h3-28H2,1-2H3
InChIKeyZICMQILYJMPEKN-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.32
Rot. Bonds26

About butyl pentacosanoate

butyl pentacosanoate (PubChem CID 54548273) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is butyl pentacosanoate.

Molecular Properties

Compound Namebutyl pentacosanoate
PubChem CID54548273
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Namebutyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C29H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(30)31-28-6-4-2/h3-28H2,1-2H3
InChIKeyZICMQILYJMPEKN-UHFFFAOYSA-N
XLogP10.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
dibutyl heptadecanedioate
CID 87117348
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809

Frequently Asked Questions

What is the IUPAC name of butyl pentacosanoate?
The IUPAC name of butyl pentacosanoate (CID 54548273) is butyl pentacosanoate.
What is the SMILES notation for butyl pentacosanoate?
The canonical SMILES for butyl pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl pentacosanoate?
The InChIKey is ZICMQILYJMPEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(30)31-28-6-4-2/h3-28H2,1-2H3.
What are the key properties of butyl pentacosanoate?
butyl pentacosanoate has a molecular weight of 438.78 g/mol, XLogP of 10.32, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl pentacosanoate is sourced from PubChem (CID 54548273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).