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

C22H42O3 — CID 20514360

IUPAC1-methoxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CC)OC
InChIInChI=1S/C22H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)25-22(5-2)24-3/h12-13,22H,4-11,14-20H2,1-3H3/b13-12+
InChIKeySLLXRRWWJDJIPI-OUKQBFOZSA-N
MW354.58 g/mol
LogP6.95
Rot. Bonds18

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

1-methoxypropyl (E)-octadec-9-enoate (PubChem CID 20514360) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-methoxypropyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name1-methoxypropyl (E)-octadec-9-enoate
PubChem CID20514360
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name1-methoxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CC)OC
InChIInChI=1S/C22H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)25-22(5-2)24-3/h12-13,22H,4-11,14-20H2,1-3H3/b13-12+
InChIKeySLLXRRWWJDJIPI-OUKQBFOZSA-N
XLogP6.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.95
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-methoxypropyl (E)-octadec-9-enoate?
The IUPAC name of 1-methoxypropyl (E)-octadec-9-enoate (CID 20514360) is 1-methoxypropyl (E)-octadec-9-enoate.
What is the SMILES notation for 1-methoxypropyl (E)-octadec-9-enoate?
The canonical SMILES for 1-methoxypropyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(CC)OC.
What is the InChIKey of 1-methoxypropyl (E)-octadec-9-enoate?
The InChIKey is SLLXRRWWJDJIPI-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)25-22(5-2)24-3/h12-13,22H,4-11,14-20H2,1-3H3/b13-12+.
What are the key properties of 1-methoxypropyl (E)-octadec-9-enoate?
1-methoxypropyl (E)-octadec-9-enoate has a molecular weight of 354.58 g/mol, XLogP of 6.95, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropyl (E)-octadec-9-enoate is sourced from PubChem (CID 20514360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).