1-methoxyethyl (Z)-octadec-9-enoate

C21H40O3 — CID 20831212

IUPAC1-methoxyethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)OC
InChIInChI=1S/C21H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)24-20(2)23-3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-
InChIKeyPTXPYYSEKYGWOQ-QXMHVHEDSA-N
MW340.55 g/mol
LogP6.56
Rot. Bonds17

About 1-methoxyethyl (Z)-octadec-9-enoate

1-methoxyethyl (Z)-octadec-9-enoate (PubChem CID 20831212) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 1-methoxyethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1-methoxyethyl (Z)-octadec-9-enoate
PubChem CID20831212
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name1-methoxyethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)OC
InChIInChI=1S/C21H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)24-20(2)23-3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-
InChIKeyPTXPYYSEKYGWOQ-QXMHVHEDSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.56
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-methoxyethyl (Z)-octadec-9-enoate?
The IUPAC name of 1-methoxyethyl (Z)-octadec-9-enoate (CID 20831212) is 1-methoxyethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 1-methoxyethyl (Z)-octadec-9-enoate?
The canonical SMILES for 1-methoxyethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)OC.
What is the InChIKey of 1-methoxyethyl (Z)-octadec-9-enoate?
The InChIKey is PTXPYYSEKYGWOQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)24-20(2)23-3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-.
What are the key properties of 1-methoxyethyl (Z)-octadec-9-enoate?
1-methoxyethyl (Z)-octadec-9-enoate has a molecular weight of 340.55 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 20831212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).