2-methyl-1-(oxan-2-yl)icos-1-en-3-one

C26H48O2 — CID 90722646

IUPAC2-methyl-1-(oxan-2-yl)icos-1-en-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)=CC1CCCCO1
InChIInChI=1S/C26H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)24(2)23-25-20-18-19-22-28-25/h23,25H,3-22H2,1-2H3
InChIKeyPHHITCLLAMJAQF-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.33
Rot. Bonds18

About 2-methyl-1-(oxan-2-yl)icos-1-en-3-one

2-methyl-1-(oxan-2-yl)icos-1-en-3-one (PubChem CID 90722646) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is 2-methyl-1-(oxan-2-yl)icos-1-en-3-one.

Molecular Properties

Compound Name2-methyl-1-(oxan-2-yl)icos-1-en-3-one
PubChem CID90722646
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name2-methyl-1-(oxan-2-yl)icos-1-en-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)=CC1CCCCO1
InChIInChI=1S/C26H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)24(2)23-25-20-18-19-22-28-25/h23,25H,3-22H2,1-2H3
InChIKeyPHHITCLLAMJAQF-UHFFFAOYSA-N
XLogP8.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.33
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 2-methyl-1-(oxan-2-yl)icos-1-en-3-one?
The IUPAC name of 2-methyl-1-(oxan-2-yl)icos-1-en-3-one (CID 90722646) is 2-methyl-1-(oxan-2-yl)icos-1-en-3-one.
What is the SMILES notation for 2-methyl-1-(oxan-2-yl)icos-1-en-3-one?
The canonical SMILES for 2-methyl-1-(oxan-2-yl)icos-1-en-3-one is CCCCCCCCCCCCCCCCCC(=O)C(C)=CC1CCCCO1.
What is the InChIKey of 2-methyl-1-(oxan-2-yl)icos-1-en-3-one?
The InChIKey is PHHITCLLAMJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)24(2)23-25-20-18-19-22-28-25/h23,25H,3-22H2,1-2H3.
What are the key properties of 2-methyl-1-(oxan-2-yl)icos-1-en-3-one?
2-methyl-1-(oxan-2-yl)icos-1-en-3-one has a molecular weight of 392.67 g/mol, XLogP of 8.33, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-2-yl)icos-1-en-3-one is sourced from PubChem (CID 90722646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).