henicosa-2,19-diyn-11-one

C21H34O — CID 11162465

IUPAChenicosa-2,19-diyn-11-one
SMILESCC#CCCCCCCCC(=O)CCCCCCCC#CC
InChIInChI=1S/C21H34O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h7-20H2,1-2H3
InChIKeySDGRPRKFYHHDOW-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.06
Rot. Bonds14

About henicosa-2,19-diyn-11-one

henicosa-2,19-diyn-11-one (PubChem CID 11162465) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is henicosa-2,19-diyn-11-one.

Molecular Properties

Compound Namehenicosa-2,19-diyn-11-one
PubChem CID11162465
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Namehenicosa-2,19-diyn-11-one
SMILESCC#CCCCCCCCC(=O)CCCCCCCC#CC
InChIInChI=1S/C21H34O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h7-20H2,1-2H3
InChIKeySDGRPRKFYHHDOW-UHFFFAOYSA-N
XLogP6.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Heptadecanone
CID 18027
18-Pentatriacontanone
CID 10440
Hexadecan-2-one
CID 29251
16-Hentriacontanone
CID 94741
10-Nonadecanone
CID 10441
9-Heptadecanone
CID 10887
12-Tricosanone
CID 10888
3-Hexadecanone
CID 87789
15-Nonacosanone
CID 75997
Nonacosan-10-one
CID 441490
2,4-Heptadecanedione
CID 116363
3-Tritriacontanone
CID 545660

Frequently Asked Questions

What is the IUPAC name of henicosa-2,19-diyn-11-one?
The IUPAC name of henicosa-2,19-diyn-11-one (CID 11162465) is henicosa-2,19-diyn-11-one.
What is the SMILES notation for henicosa-2,19-diyn-11-one?
The canonical SMILES for henicosa-2,19-diyn-11-one is CC#CCCCCCCCC(=O)CCCCCCCC#CC.
What is the InChIKey of henicosa-2,19-diyn-11-one?
The InChIKey is SDGRPRKFYHHDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h7-20H2,1-2H3.
What are the key properties of henicosa-2,19-diyn-11-one?
henicosa-2,19-diyn-11-one has a molecular weight of 302.50 g/mol, XLogP of 6.06, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-2,19-diyn-11-one is sourced from PubChem (CID 11162465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).