3-octadecoxybut-3-en-2-one

C22H42O2 — CID 71775523

IUPAC3-octadecoxybut-3-en-2-one
SMILESC=C(OCCCCCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(3)21(2)23/h3-20H2,1-2H3
InChIKeyFZWLDXRIQCOXKU-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds19

About 3-octadecoxybut-3-en-2-one

3-octadecoxybut-3-en-2-one (PubChem CID 71775523) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 3-octadecoxybut-3-en-2-one.

Molecular Properties

Compound Name3-octadecoxybut-3-en-2-one
PubChem CID71775523
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name3-octadecoxybut-3-en-2-one
SMILESC=C(OCCCCCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(3)21(2)23/h3-20H2,1-2H3
InChIKeyFZWLDXRIQCOXKU-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-octadecoxybut-3-en-2-one?
The IUPAC name of 3-octadecoxybut-3-en-2-one (CID 71775523) is 3-octadecoxybut-3-en-2-one.
What is the SMILES notation for 3-octadecoxybut-3-en-2-one?
The canonical SMILES for 3-octadecoxybut-3-en-2-one is C=C(OCCCCCCCCCCCCCCCCCC)C(C)=O.
What is the InChIKey of 3-octadecoxybut-3-en-2-one?
The InChIKey is FZWLDXRIQCOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(3)21(2)23/h3-20H2,1-2H3.
What are the key properties of 3-octadecoxybut-3-en-2-one?
3-octadecoxybut-3-en-2-one has a molecular weight of 338.58 g/mol, XLogP of 7.37, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxybut-3-en-2-one is sourced from PubChem (CID 71775523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).