2-tributylstannyloxycyclohepta-2,4,6-trien-1-one

C19H32O2Sn — CID 16683209

IUPAC2-tributylstannyloxycyclohepta-2,4,6-trien-1-one
SMILESCCCC[Sn](CCCC)(CCCC)Oc1cccccc1=O
InChIInChI=1S/C7H6O2.3C4H9.Sn/c8-6-4-2-1-3-5-7(6)9;3*1-3-4-2;/h1-5H,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyPGWGSFWVTVBEJD-UHFFFAOYSA-M
MW411.17 g/mol
LogP5.77
Rot. Bonds11

About 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one

2-tributylstannyloxycyclohepta-2,4,6-trien-1-one (PubChem CID 16683209) has the molecular formula C19H32O2Sn and a molecular weight of 411.17 g/mol. Its IUPAC name is 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-tributylstannyloxycyclohepta-2,4,6-trien-1-one
PubChem CID16683209
Molecular FormulaC19H32O2Sn
Molecular Weight411.17 g/mol
Exact Mass412.14
IUPAC Name2-tributylstannyloxycyclohepta-2,4,6-trien-1-one
SMILESCCCC[Sn](CCCC)(CCCC)Oc1cccccc1=O
InChIInChI=1S/C7H6O2.3C4H9.Sn/c8-6-4-2-1-3-5-7(6)9;3*1-3-4-2;/h1-5H,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyPGWGSFWVTVBEJD-UHFFFAOYSA-M
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.17
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one (CID 16683209) is 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one is CCCC[Sn](CCCC)(CCCC)Oc1cccccc1=O.
What is the InChIKey of 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one?
The InChIKey is PGWGSFWVTVBEJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.3C4H9.Sn/c8-6-4-2-1-3-5-7(6)9;3*1-3-4-2;/h1-5H,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one?
2-tributylstannyloxycyclohepta-2,4,6-trien-1-one has a molecular weight of 411.17 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tributylstannyloxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 16683209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).