pentacosan-2-yl acetate

C27H54O2 — CID 173416941

IUPACpentacosan-2-yl acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C27H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)29-27(3)28/h26H,4-25H2,1-3H3
InChIKeyOUTVBOFMODEPJW-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.54
Rot. Bonds23

About pentacosan-2-yl acetate

pentacosan-2-yl acetate (PubChem CID 173416941) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is pentacosan-2-yl acetate.

Molecular Properties

Compound Namepentacosan-2-yl acetate
PubChem CID173416941
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namepentacosan-2-yl acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C27H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)29-27(3)28/h26H,4-25H2,1-3H3
InChIKeyOUTVBOFMODEPJW-UHFFFAOYSA-N
XLogP9.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.54
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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Frequently Asked Questions

What is the IUPAC name of pentacosan-2-yl acetate?
The IUPAC name of pentacosan-2-yl acetate (CID 173416941) is pentacosan-2-yl acetate.
What is the SMILES notation for pentacosan-2-yl acetate?
The canonical SMILES for pentacosan-2-yl acetate is CCCCCCCCCCCCCCCCCCCCCCCC(C)OC(C)=O.
What is the InChIKey of pentacosan-2-yl acetate?
The InChIKey is OUTVBOFMODEPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)29-27(3)28/h26H,4-25H2,1-3H3.
What are the key properties of pentacosan-2-yl acetate?
pentacosan-2-yl acetate has a molecular weight of 410.73 g/mol, XLogP of 9.54, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosan-2-yl acetate is sourced from PubChem (CID 173416941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).