pentacos-1-en-11-one

C25H48O — CID 21420755

IUPACpentacos-1-en-11-one
SMILESC=CCCCCCCCCC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C25H48O/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-25(26)23-21-19-17-12-10-8-6-4-2/h4H,2-3,5-24H2,1H3
InChIKeyMRZLYZFWARBILB-UHFFFAOYSA-N
MW364.66 g/mol
LogP8.95
Rot. Bonds22

About pentacos-1-en-11-one

pentacos-1-en-11-one (PubChem CID 21420755) has the molecular formula C25H48O and a molecular weight of 364.66 g/mol. Its IUPAC name is pentacos-1-en-11-one.

Molecular Properties

Compound Namepentacos-1-en-11-one
PubChem CID21420755
Molecular FormulaC25H48O
Molecular Weight364.66 g/mol
Exact Mass364.37
IUPAC Namepentacos-1-en-11-one
SMILESC=CCCCCCCCCC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C25H48O/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-25(26)23-21-19-17-12-10-8-6-4-2/h4H,2-3,5-24H2,1H3
InChIKeyMRZLYZFWARBILB-UHFFFAOYSA-N
XLogP8.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 11528685
tricos-1-en-11-one
CID 146680996
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tetradec-1-en-5-one
CID 11195184
tricosa-1,22-dien-12-one
CID 86210796
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CID 87497067
tetracosa-20,23-dien-10-one
CID 123873281
(E)-triacont-15-ene-8,23-dione
CID 11849500
non-8-en-4-one
CID 11137251
acetic acid;oct-1-ene
CID 159976970
indium(3+);octadec-1-ene;tris(tetradecanoate)
CID 175277283
ethene;tridecan-7-one
CID 159715360

Frequently Asked Questions

What is the IUPAC name of pentacos-1-en-11-one?
The IUPAC name of pentacos-1-en-11-one (CID 21420755) is pentacos-1-en-11-one.
What is the SMILES notation for pentacos-1-en-11-one?
The canonical SMILES for pentacos-1-en-11-one is C=CCCCCCCCCC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of pentacos-1-en-11-one?
The InChIKey is MRZLYZFWARBILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-25(26)23-21-19-17-12-10-8-6-4-2/h4H,2-3,5-24H2,1H3.
What are the key properties of pentacos-1-en-11-one?
pentacos-1-en-11-one has a molecular weight of 364.66 g/mol, XLogP of 8.95, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacos-1-en-11-one is sourced from PubChem (CID 21420755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).