3-docosoxybut-3-en-2-one

C26H50O2 — CID 101136475

IUPAC3-docosoxybut-3-en-2-one
SMILESC=C(OCCCCCCCCCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(3)25(2)27/h3-24H2,1-2H3
InChIKeyUTWOIXWAXPWSSO-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.93
Rot. Bonds23

About 3-docosoxybut-3-en-2-one

3-docosoxybut-3-en-2-one (PubChem CID 101136475) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 3-docosoxybut-3-en-2-one.

Molecular Properties

Compound Name3-docosoxybut-3-en-2-one
PubChem CID101136475
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name3-docosoxybut-3-en-2-one
SMILESC=C(OCCCCCCCCCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(3)25(2)27/h3-24H2,1-2H3
InChIKeyUTWOIXWAXPWSSO-UHFFFAOYSA-N
XLogP8.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.93
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-docosoxybut-3-en-2-one?
The IUPAC name of 3-docosoxybut-3-en-2-one (CID 101136475) is 3-docosoxybut-3-en-2-one.
What is the SMILES notation for 3-docosoxybut-3-en-2-one?
The canonical SMILES for 3-docosoxybut-3-en-2-one is C=C(OCCCCCCCCCCCCCCCCCCCCCC)C(C)=O.
What is the InChIKey of 3-docosoxybut-3-en-2-one?
The InChIKey is UTWOIXWAXPWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(3)25(2)27/h3-24H2,1-2H3.
What are the key properties of 3-docosoxybut-3-en-2-one?
3-docosoxybut-3-en-2-one has a molecular weight of 394.68 g/mol, XLogP of 8.93, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosoxybut-3-en-2-one is sourced from PubChem (CID 101136475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).