1-propanoyloxyoctadecyl propanoate

C24H46O4 — CID 154386000

IUPAC1-propanoyloxyoctadecyl propanoate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27-22(25)5-2)28-23(26)6-3/h24H,4-21H2,1-3H3
InChIKeyCKBVUUQTXDUNBZ-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.48
Rot. Bonds20

About 1-propanoyloxyoctadecyl propanoate

1-propanoyloxyoctadecyl propanoate (PubChem CID 154386000) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-propanoyloxyoctadecyl propanoate.

Molecular Properties

Compound Name1-propanoyloxyoctadecyl propanoate
PubChem CID154386000
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-propanoyloxyoctadecyl propanoate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27-22(25)5-2)28-23(26)6-3/h24H,4-21H2,1-3H3
InChIKeyCKBVUUQTXDUNBZ-UHFFFAOYSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-acetyloxytetradecyl acetate
CID 88785738
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate
CID 174377602

Frequently Asked Questions

What is the IUPAC name of 1-propanoyloxyoctadecyl propanoate?
The IUPAC name of 1-propanoyloxyoctadecyl propanoate (CID 154386000) is 1-propanoyloxyoctadecyl propanoate.
What is the SMILES notation for 1-propanoyloxyoctadecyl propanoate?
The canonical SMILES for 1-propanoyloxyoctadecyl propanoate is CCCCCCCCCCCCCCCCCC(OC(=O)CC)OC(=O)CC.
What is the InChIKey of 1-propanoyloxyoctadecyl propanoate?
The InChIKey is CKBVUUQTXDUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27-22(25)5-2)28-23(26)6-3/h24H,4-21H2,1-3H3.
What are the key properties of 1-propanoyloxyoctadecyl propanoate?
1-propanoyloxyoctadecyl propanoate has a molecular weight of 398.63 g/mol, XLogP of 7.48, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propanoyloxyoctadecyl propanoate is sourced from PubChem (CID 154386000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).