2-oxopropyl (Z)-octadec-9-enoate

C21H38O3 — CID 139900343

IUPAC2-oxopropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)=O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyIJCVJDKHXKREQZ-KHPPLWFESA-N
MW338.53 g/mol
LogP6.16
Rot. Bonds17

About 2-oxopropyl (Z)-octadec-9-enoate

2-oxopropyl (Z)-octadec-9-enoate (PubChem CID 139900343) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 2-oxopropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-oxopropyl (Z)-octadec-9-enoate
PubChem CID139900343
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name2-oxopropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)=O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyIJCVJDKHXKREQZ-KHPPLWFESA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (Z)-octadec-9-enoate?
The IUPAC name of 2-oxopropyl (Z)-octadec-9-enoate (CID 139900343) is 2-oxopropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-oxopropyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-oxopropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl (Z)-octadec-9-enoate?
The InChIKey is IJCVJDKHXKREQZ-KHPPLWFESA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11H,3-9,12-19H2,1-2H3/b11-10-.
What are the key properties of 2-oxopropyl (Z)-octadec-9-enoate?
2-oxopropyl (Z)-octadec-9-enoate has a molecular weight of 338.53 g/mol, XLogP of 6.16, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139900343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).