CID 171374936

C9H16Cl3OSn-3 — CID 171374936

IUPAC—
SMILESCC(C)=CC(=O)CC(C)C.[Cl-].[Cl-].[Cl-].[Sn]
InChIInChI=1S/C9H16O.3ClH.Sn/c1-7(2)5-9(10)6-8(3)4;;;;/h5,8H,6H2,1-4H3;3*1H;/p-3
InChIKeyNRKDXZLWEWGZOD-UHFFFAOYSA-K
MW365.30 g/mol
LogP-6.80
Rot. Bonds3

About CID 171374936

CID 171374936 (PubChem CID 171374936) has the molecular formula C9H16Cl3OSn-3 and a molecular weight of 365.30 g/mol.

Molecular Properties

Compound NameCID 171374936
PubChem CID171374936
Molecular FormulaC9H16Cl3OSn-3
Molecular Weight365.30 g/mol
Exact Mass364.93
IUPAC Name—
SMILESCC(C)=CC(=O)CC(C)C.[Cl-].[Cl-].[Cl-].[Sn]
InChIInChI=1S/C9H16O.3ClH.Sn/c1-7(2)5-9(10)6-8(3)4;;;;/h5,8H,6H2,1-4H3;3*1H;/p-3
InChIKeyNRKDXZLWEWGZOD-UHFFFAOYSA-K
XLogP-6.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 5-6.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 171374936 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2,6-dimethyloct-5-en-7-yn-4-one
CID 13317826
2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate
CID 15063821
4-methyl-2-oxopentanethial
CID 123620188
4-methyl-1-(2-methylpropoxy)pent-3-en-2-one
CID 135069525
6-(aminomethyl)-2-methyloct-2-en-4-one
CID 116596429
6-methylhept-2-en-4-one
CID 54395514
(E)-4,6-dimethylhept-3-en-2-one
CID 12956006
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
CID 162985905
(Z)-1-hydroxy-5-methyl-1-phenylhex-1-en-3-one
CID 5377692
(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one
CID 177484768

Frequently Asked Questions

What is the IUPAC name of CID 171374936?
The IUPAC name of CID 171374936 (CID 171374936) is not available.
What is the SMILES notation for CID 171374936?
The canonical SMILES for CID 171374936 is CC(C)=CC(=O)CC(C)C.[Cl-].[Cl-].[Cl-].[Sn].
What is the InChIKey of CID 171374936?
The InChIKey is NRKDXZLWEWGZOD-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H16O.3ClH.Sn/c1-7(2)5-9(10)6-8(3)4;;;;/h5,8H,6H2,1-4H3;3*1H;/p-3.
What are the key properties of CID 171374936?
CID 171374936 has a molecular weight of 365.30 g/mol, XLogP of -6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171374936 is sourced from PubChem (CID 171374936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).