1-butoxypropyl (E)-octadec-9-enoate

C25H48O3 — CID 20514358

IUPAC1-butoxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CC)OCCCC
InChIInChI=1S/C25H48O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)28-25(6-3)27-23-8-5-2/h14-15,25H,4-13,16-23H2,1-3H3/b15-14+
InChIKeyJXARZTLIPNILII-CCEZHUSRSA-N
MW396.66 g/mol
LogP8.12
Rot. Bonds21

About 1-butoxypropyl (E)-octadec-9-enoate

1-butoxypropyl (E)-octadec-9-enoate (PubChem CID 20514358) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 1-butoxypropyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name1-butoxypropyl (E)-octadec-9-enoate
PubChem CID20514358
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name1-butoxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CC)OCCCC
InChIInChI=1S/C25H48O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)28-25(6-3)27-23-8-5-2/h14-15,25H,4-13,16-23H2,1-3H3/b15-14+
InChIKeyJXARZTLIPNILII-CCEZHUSRSA-N
XLogP8.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxypropyl (E)-octadec-9-enoate?
The IUPAC name of 1-butoxypropyl (E)-octadec-9-enoate (CID 20514358) is 1-butoxypropyl (E)-octadec-9-enoate.
What is the SMILES notation for 1-butoxypropyl (E)-octadec-9-enoate?
The canonical SMILES for 1-butoxypropyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(CC)OCCCC.
What is the InChIKey of 1-butoxypropyl (E)-octadec-9-enoate?
The InChIKey is JXARZTLIPNILII-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H48O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)28-25(6-3)27-23-8-5-2/h14-15,25H,4-13,16-23H2,1-3H3/b15-14+.
What are the key properties of 1-butoxypropyl (E)-octadec-9-enoate?
1-butoxypropyl (E)-octadec-9-enoate has a molecular weight of 396.66 g/mol, XLogP of 8.12, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropyl (E)-octadec-9-enoate is sourced from PubChem (CID 20514358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).