pentacosyl octadecanoate

C43H86O2 — CID 3085781

IUPACpentacosyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyFMRVRXSPNFNCQO-UHFFFAOYSA-N
MW635.16 g/mol
LogP15.78
Rot. Bonds40

About pentacosyl octadecanoate

pentacosyl octadecanoate (PubChem CID 3085781) has the molecular formula C43H86O2 and a molecular weight of 635.16 g/mol. Its IUPAC name is pentacosyl octadecanoate.

Molecular Properties

Compound Namepentacosyl octadecanoate
PubChem CID3085781
Molecular FormulaC43H86O2
Molecular Weight635.16 g/mol
Exact Mass634.66
IUPAC Namepentacosyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyFMRVRXSPNFNCQO-UHFFFAOYSA-N
XLogP15.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 515.78
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of pentacosyl octadecanoate?
The IUPAC name of pentacosyl octadecanoate (CID 3085781) is pentacosyl octadecanoate.
What is the SMILES notation for pentacosyl octadecanoate?
The canonical SMILES for pentacosyl octadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of pentacosyl octadecanoate?
The InChIKey is FMRVRXSPNFNCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3.
What are the key properties of pentacosyl octadecanoate?
pentacosyl octadecanoate has a molecular weight of 635.16 g/mol, XLogP of 15.78, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosyl octadecanoate is sourced from PubChem (CID 3085781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).