propyl docosanoate

C25H50O2 — CID 3015299

IUPACpropyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC
InChIInChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h3-24H2,1-2H3
InChIKeyOKYLPPWXDVPDBZ-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.76
Rot. Bonds22

About propyl docosanoate

propyl docosanoate (PubChem CID 3015299) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is propyl docosanoate.

Molecular Properties

Compound Namepropyl docosanoate
PubChem CID3015299
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namepropyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC
InChIInChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h3-24H2,1-2H3
InChIKeyOKYLPPWXDVPDBZ-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.76
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

1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
ethane-1,2-diol;propyl octadecanoate
CID 87479973
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
propyl decanoate;undecanoic acid
CID 174913936
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
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of propyl docosanoate?
The IUPAC name of propyl docosanoate (CID 3015299) is propyl docosanoate.
What is the SMILES notation for propyl docosanoate?
The canonical SMILES for propyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC.
What is the InChIKey of propyl docosanoate?
The InChIKey is OKYLPPWXDVPDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h3-24H2,1-2H3.
What are the key properties of propyl docosanoate?
propyl docosanoate has a molecular weight of 382.67 g/mol, XLogP of 8.76, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl docosanoate is sourced from PubChem (CID 3015299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).