henicos-19-yn-7-one

C21H38O — CID 11301234

IUPAChenicos-19-yn-7-one
SMILESCC#CCCCCCCCCCCCC(=O)CCCCCC
InChIInChI=1S/C21H38O/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-21(22)19-17-8-6-4-2/h4,6-20H2,1-2H3
InChIKeyOROJNSQKQZAQBS-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.84
Rot. Bonds16

About henicos-19-yn-7-one

henicos-19-yn-7-one (PubChem CID 11301234) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is henicos-19-yn-7-one.

Molecular Properties

Compound Namehenicos-19-yn-7-one
PubChem CID11301234
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Namehenicos-19-yn-7-one
SMILESCC#CCCCCCCCCCCCC(=O)CCCCCC
InChIInChI=1S/C21H38O/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-21(22)19-17-8-6-4-2/h4,6-20H2,1-2H3
InChIKeyOROJNSQKQZAQBS-UHFFFAOYSA-N
XLogP6.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.84
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 henicos-19-yn-7-one?
The IUPAC name of henicos-19-yn-7-one (CID 11301234) is henicos-19-yn-7-one.
What is the SMILES notation for henicos-19-yn-7-one?
The canonical SMILES for henicos-19-yn-7-one is CC#CCCCCCCCCCCCC(=O)CCCCCC.
What is the InChIKey of henicos-19-yn-7-one?
The InChIKey is OROJNSQKQZAQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-21(22)19-17-8-6-4-2/h4,6-20H2,1-2H3.
What are the key properties of henicos-19-yn-7-one?
henicos-19-yn-7-one has a molecular weight of 306.53 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-19-yn-7-one is sourced from PubChem (CID 11301234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).