26-methoxy-2-methylhexacos-1-en-3-one

C28H54O2 — CID 88857833

IUPAC26-methoxy-2-methylhexacos-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C28H54O2/c1-27(2)28(29)25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-30-3/h1,4-26H2,2-3H3
InChIKeyZTEPWWOMGDGXTQ-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.36
Rot. Bonds25

About 26-methoxy-2-methylhexacos-1-en-3-one

26-methoxy-2-methylhexacos-1-en-3-one (PubChem CID 88857833) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 26-methoxy-2-methylhexacos-1-en-3-one.

Molecular Properties

Compound Name26-methoxy-2-methylhexacos-1-en-3-one
PubChem CID88857833
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name26-methoxy-2-methylhexacos-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C28H54O2/c1-27(2)28(29)25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-30-3/h1,4-26H2,2-3H3
InChIKeyZTEPWWOMGDGXTQ-UHFFFAOYSA-N
XLogP9.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 26-methoxy-2-methylhexacos-1-en-3-one?
The IUPAC name of 26-methoxy-2-methylhexacos-1-en-3-one (CID 88857833) is 26-methoxy-2-methylhexacos-1-en-3-one.
What is the SMILES notation for 26-methoxy-2-methylhexacos-1-en-3-one?
The canonical SMILES for 26-methoxy-2-methylhexacos-1-en-3-one is C=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCOC.
What is the InChIKey of 26-methoxy-2-methylhexacos-1-en-3-one?
The InChIKey is ZTEPWWOMGDGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-27(2)28(29)25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-30-3/h1,4-26H2,2-3H3.
What are the key properties of 26-methoxy-2-methylhexacos-1-en-3-one?
26-methoxy-2-methylhexacos-1-en-3-one has a molecular weight of 422.74 g/mol, XLogP of 9.36, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-2-methylhexacos-1-en-3-one is sourced from PubChem (CID 88857833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).