ethene;tridecan-7-one

C15H30O — CID 159715360

IUPACethene;tridecan-7-one
SMILESC=C.CCCCCCC(=O)CCCCCC
InChIInChI=1S/C13H26O.C2H4/c1-3-5-7-9-11-13(14)12-10-8-6-4-2;1-2/h3-12H2,1-2H3;1-2H2
InChIKeyMZIYYBAINOKEJA-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.30
Rot. Bonds10

About ethene;tridecan-7-one

ethene;tridecan-7-one (PubChem CID 159715360) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is ethene;tridecan-7-one.

Molecular Properties

Compound Nameethene;tridecan-7-one
PubChem CID159715360
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Nameethene;tridecan-7-one
SMILESC=C.CCCCCCC(=O)CCCCCC
InChIInChI=1S/C13H26O.C2H4/c1-3-5-7-9-11-13(14)12-10-8-6-4-2;1-2/h3-12H2,1-2H3;1-2H2
InChIKeyMZIYYBAINOKEJA-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.40
LogP ≤ 55.30
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

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
tetracosane-3,13-dione
CID 143607999
1-hydroxyheptadecane-2,9-dione
CID 153452315

Frequently Asked Questions

What is the IUPAC name of ethene;tridecan-7-one?
The IUPAC name of ethene;tridecan-7-one (CID 159715360) is ethene;tridecan-7-one.
What is the SMILES notation for ethene;tridecan-7-one?
The canonical SMILES for ethene;tridecan-7-one is C=C.CCCCCCC(=O)CCCCCC.
What is the InChIKey of ethene;tridecan-7-one?
The InChIKey is MZIYYBAINOKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O.C2H4/c1-3-5-7-9-11-13(14)12-10-8-6-4-2;1-2/h3-12H2,1-2H3;1-2H2.
What are the key properties of ethene;tridecan-7-one?
ethene;tridecan-7-one has a molecular weight of 226.40 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;tridecan-7-one is sourced from PubChem (CID 159715360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).