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

C24H46O3 — CID 22327751

IUPAC1-butoxyethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C)OCCCC
InChIInChI=1S/C24H46O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)27-23(3)26-22-7-5-2/h13-14,23H,4-12,15-22H2,1-3H3/b14-13+
InChIKeyUMAAEYRPGPFJCU-BUHFOSPRSA-N
MW382.63 g/mol
LogP7.73
Rot. Bonds20

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

1-butoxyethyl (E)-octadec-9-enoate (PubChem CID 22327751) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 1-butoxyethyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name1-butoxyethyl (E)-octadec-9-enoate
PubChem CID22327751
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name1-butoxyethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C)OCCCC
InChIInChI=1S/C24H46O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)27-23(3)26-22-7-5-2/h13-14,23H,4-12,15-22H2,1-3H3/b14-13+
InChIKeyUMAAEYRPGPFJCU-BUHFOSPRSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.73
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-butoxyethyl (E)-octadec-9-enoate?
The IUPAC name of 1-butoxyethyl (E)-octadec-9-enoate (CID 22327751) is 1-butoxyethyl (E)-octadec-9-enoate.
What is the SMILES notation for 1-butoxyethyl (E)-octadec-9-enoate?
The canonical SMILES for 1-butoxyethyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)OCCCC.
What is the InChIKey of 1-butoxyethyl (E)-octadec-9-enoate?
The InChIKey is UMAAEYRPGPFJCU-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H46O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)27-23(3)26-22-7-5-2/h13-14,23H,4-12,15-22H2,1-3H3/b14-13+.
What are the key properties of 1-butoxyethyl (E)-octadec-9-enoate?
1-butoxyethyl (E)-octadec-9-enoate has a molecular weight of 382.63 g/mol, XLogP of 7.73, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl (E)-octadec-9-enoate is sourced from PubChem (CID 22327751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).