CID 10959378

C13H15BF4FeO3+ — CID 10959378

IUPAC—
SMILESC=CCCC(C)=O.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C6H10O.C5H5.2CO.BF4.Fe/c1-3-4-5-6(2)7;1-2-4-5-3-1;2*1-2;2-1(3,4)5;/h3H,1,4-5H2,2H3;1-5H;;;;/q;;;;-1;+2
InChIKeyRYJUNMFOQVOEQJ-UHFFFAOYSA-N
MW361.91 g/mol
LogP3.79
Rot. Bonds3

About CID 10959378

CID 10959378 (PubChem CID 10959378) has the molecular formula C13H15BF4FeO3+ and a molecular weight of 361.91 g/mol.

Molecular Properties

Compound NameCID 10959378
PubChem CID10959378
Molecular FormulaC13H15BF4FeO3+
Molecular Weight361.91 g/mol
Exact Mass362.04
IUPAC Name—
SMILESC=CCCC(C)=O.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C6H10O.C5H5.2CO.BF4.Fe/c1-3-4-5-6(2)7;1-2-4-5-3-1;2*1-2;2-1(3,4)5;/h3H,1,4-5H2,2H3;1-5H;;;;/q;;;;-1;+2
InChIKeyRYJUNMFOQVOEQJ-UHFFFAOYSA-N
XLogP3.79
TPSA56.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 21192006
5-but-3-enoxypentan-2-one
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trideca-5,7,10,12-tetraen-2-one
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1-hydroxyhept-6-en-3-one
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CID 143352941
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CID 87326149
5-methylhepta-1,5-diene
CID 54049787
N,N-dimethylpent-4-enamide
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1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 10959378?
The IUPAC name of CID 10959378 (CID 10959378) is not available.
What is the SMILES notation for CID 10959378?
The canonical SMILES for CID 10959378 is C=CCCC(C)=O.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10959378?
The InChIKey is RYJUNMFOQVOEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C5H5.2CO.BF4.Fe/c1-3-4-5-6(2)7;1-2-4-5-3-1;2*1-2;2-1(3,4)5;/h3H,1,4-5H2,2H3;1-5H;;;;/q;;;;-1;+2.
What are the key properties of CID 10959378?
CID 10959378 has a molecular weight of 361.91 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10959378 is sourced from PubChem (CID 10959378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).