hexadec-1-yn-4-one

C16H28O — CID 170548739

IUPAChexadec-1-yn-4-one
SMILESC#CCC(=O)CCCCCCCCCCCC
InChIInChI=1S/C16H28O/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h2H,3,5-15H2,1H3
InChIKeyDEVBEJVUFMBAKP-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.89
Rot. Bonds12

About hexadec-1-yn-4-one

hexadec-1-yn-4-one (PubChem CID 170548739) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is hexadec-1-yn-4-one.

Molecular Properties

Compound Namehexadec-1-yn-4-one
PubChem CID170548739
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Namehexadec-1-yn-4-one
SMILESC#CCC(=O)CCCCCCCCCCCC
InChIInChI=1S/C16H28O/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h2H,3,5-15H2,1H3
InChIKeyDEVBEJVUFMBAKP-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.89
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

dodec-1-yn-4-one
CID 114961959
nonadec-18-yn-8-one
CID 142782006
3-oxoicosanenitrile
CID 86112525
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
pentacosan-7-one
CID 54551687
1-(prop-2-ynylamino)undecan-2-one
CID 116589334
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of hexadec-1-yn-4-one?
The IUPAC name of hexadec-1-yn-4-one (CID 170548739) is hexadec-1-yn-4-one.
What is the SMILES notation for hexadec-1-yn-4-one?
The canonical SMILES for hexadec-1-yn-4-one is C#CCC(=O)CCCCCCCCCCCC.
What is the InChIKey of hexadec-1-yn-4-one?
The InChIKey is DEVBEJVUFMBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h2H,3,5-15H2,1H3.
What are the key properties of hexadec-1-yn-4-one?
hexadec-1-yn-4-one has a molecular weight of 236.40 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-1-yn-4-one is sourced from PubChem (CID 170548739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).