1-propan-2-yloxyethyl (E)-octadec-9-enoate

C23H44O3 — CID 20514356

IUPAC1-propan-2-yloxyethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C)OC(C)C
InChIInChI=1S/C23H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(24)26-22(4)25-21(2)3/h12-13,21-22H,5-11,14-20H2,1-4H3/b13-12+
InChIKeyABFBRRLCRTZVIN-OUKQBFOZSA-N
MW368.60 g/mol
LogP7.34
Rot. Bonds18

About 1-propan-2-yloxyethyl (E)-octadec-9-enoate

1-propan-2-yloxyethyl (E)-octadec-9-enoate (PubChem CID 20514356) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is 1-propan-2-yloxyethyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name1-propan-2-yloxyethyl (E)-octadec-9-enoate
PubChem CID20514356
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name1-propan-2-yloxyethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C)OC(C)C
InChIInChI=1S/C23H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(24)26-22(4)25-21(2)3/h12-13,21-22H,5-11,14-20H2,1-4H3/b13-12+
InChIKeyABFBRRLCRTZVIN-OUKQBFOZSA-N
XLogP7.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 57.34
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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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Vernolate
CID 25246088
Cetyl Oleate
CID 5377655
Methyl acetyl ricinoleate
CID 5354176
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
Stearyl oleate
CID 5365194
Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate
CID 6371716
9,12-Octadecadienoic acid, ethyl ester
CID 5365672
Oleyl Oleate
CID 5364672

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyethyl (E)-octadec-9-enoate?
The IUPAC name of 1-propan-2-yloxyethyl (E)-octadec-9-enoate (CID 20514356) is 1-propan-2-yloxyethyl (E)-octadec-9-enoate.
What is the SMILES notation for 1-propan-2-yloxyethyl (E)-octadec-9-enoate?
The canonical SMILES for 1-propan-2-yloxyethyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)OC(C)C.
What is the InChIKey of 1-propan-2-yloxyethyl (E)-octadec-9-enoate?
The InChIKey is ABFBRRLCRTZVIN-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(24)26-22(4)25-21(2)3/h12-13,21-22H,5-11,14-20H2,1-4H3/b13-12+.
What are the key properties of 1-propan-2-yloxyethyl (E)-octadec-9-enoate?
1-propan-2-yloxyethyl (E)-octadec-9-enoate has a molecular weight of 368.60 g/mol, XLogP of 7.34, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyethyl (E)-octadec-9-enoate is sourced from PubChem (CID 20514356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).