1-prop-2-enoxyoctadecan-3-one

C21H40O2 — CID 175427943

IUPAC1-prop-2-enoxyoctadecan-3-one
SMILESC=CCOCCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)18-20-23-19-4-2/h4H,2-3,5-20H2,1H3
InChIKeyWTWWKXMGFSKDFM-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.63
Rot. Bonds19

About 1-prop-2-enoxyoctadecan-3-one

1-prop-2-enoxyoctadecan-3-one (PubChem CID 175427943) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-prop-2-enoxyoctadecan-3-one.

Molecular Properties

Compound Name1-prop-2-enoxyoctadecan-3-one
PubChem CID175427943
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name1-prop-2-enoxyoctadecan-3-one
SMILESC=CCOCCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)18-20-23-19-4-2/h4H,2-3,5-20H2,1H3
InChIKeyWTWWKXMGFSKDFM-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-prop-2-enoxyoctadecan-3-one?
The IUPAC name of 1-prop-2-enoxyoctadecan-3-one (CID 175427943) is 1-prop-2-enoxyoctadecan-3-one.
What is the SMILES notation for 1-prop-2-enoxyoctadecan-3-one?
The canonical SMILES for 1-prop-2-enoxyoctadecan-3-one is C=CCOCCC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-prop-2-enoxyoctadecan-3-one?
The InChIKey is WTWWKXMGFSKDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)18-20-23-19-4-2/h4H,2-3,5-20H2,1H3.
What are the key properties of 1-prop-2-enoxyoctadecan-3-one?
1-prop-2-enoxyoctadecan-3-one has a molecular weight of 324.55 g/mol, XLogP of 6.63, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxyoctadecan-3-one is sourced from PubChem (CID 175427943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).