CID 135013547

C16H23O4Sn+ — CID 135013547

IUPAC—
SMILESC=CCC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn+]
InChIInChI=1S/C16H23O4.Sn/c1-7-8-15(3,4)12-10-16(9-11(12)2,13(17)19-5)14(18)20-6;/h2,7,12H,1,8-10H2,3-6H3;/q;+1
InChIKeyOWRLCGRXOMNHOU-UHFFFAOYSA-N
MW398.07 g/mol
LogP2.38
Rot. Bonds5

About CID 135013547

CID 135013547 (PubChem CID 135013547) has the molecular formula C16H23O4Sn+ and a molecular weight of 398.07 g/mol.

Molecular Properties

Compound NameCID 135013547
PubChem CID135013547
Molecular FormulaC16H23O4Sn+
Molecular Weight398.07 g/mol
Exact Mass399.06
IUPAC Name—
SMILESC=CCC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn+]
InChIInChI=1S/C16H23O4.Sn/c1-7-8-15(3,4)12-10-16(9-11(12)2,13(17)19-5)14(18)20-6;/h2,7,12H,1,8-10H2,3-6H3;/q;+1
InChIKeyOWRLCGRXOMNHOU-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.07
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135013547?
The IUPAC name of CID 135013547 (CID 135013547) is not available.
What is the SMILES notation for CID 135013547?
The canonical SMILES for CID 135013547 is C=CCC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn+].
What is the InChIKey of CID 135013547?
The InChIKey is OWRLCGRXOMNHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O4.Sn/c1-7-8-15(3,4)12-10-16(9-11(12)2,13(17)19-5)14(18)20-6;/h2,7,12H,1,8-10H2,3-6H3;/q;+1.
What are the key properties of CID 135013547?
CID 135013547 has a molecular weight of 398.07 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135013547 is sourced from PubChem (CID 135013547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).