5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin

C23H40O2Sn — CID 141455602

IUPAC5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin
SMILESC=C(CCC(=O)OCCC#CC)[Sn]C(CCCC)(CCCC)CCCC
InChIInChI=1S/C13H27.C10H13O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-5-7-9-12-10(11)8-6-4-2;/h4-12H2,1-3H3;2,6-9H2,1H3;
InChIKeyUWUPAMOTTUYVIF-UHFFFAOYSA-N
MW467.28 g/mol
LogP6.67
Rot. Bonds16

About 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin

5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin (PubChem CID 141455602) has the molecular formula C23H40O2Sn and a molecular weight of 467.28 g/mol. Its IUPAC name is 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin
PubChem CID141455602
Molecular FormulaC23H40O2Sn
Molecular Weight467.28 g/mol
Exact Mass468.21
IUPAC Name5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin
SMILESC=C(CCC(=O)OCCC#CC)[Sn]C(CCCC)(CCCC)CCCC
InChIInChI=1S/C13H27.C10H13O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-5-7-9-12-10(11)8-6-4-2;/h4-12H2,1-3H3;2,6-9H2,1H3;
InChIKeyUWUPAMOTTUYVIF-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.28
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-3-ynyl pentanoate
CID 175496394
pent-3-ynyl propanoate
CID 131155733
bis(hepta-3,5-diynyl) hexanedioate
CID 102451688
oct-3-ynyl 2-bromoacetate
CID 54084086
non-3-ynyl 8-bromooctanoate
CID 164551867
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
butyl 4-cyano-4-methylpentanoate
CID 123643608
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
1-O-butyl 4-O-heptyl butanedioate
CID 91701655

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin?
The IUPAC name of 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin (CID 141455602) is 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin.
What is the SMILES notation for 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin?
The canonical SMILES for 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin is C=C(CCC(=O)OCCC#CC)[Sn]C(CCCC)(CCCC)CCCC.
What is the InChIKey of 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin?
The InChIKey is UWUPAMOTTUYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27.C10H13O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-5-7-9-12-10(11)8-6-4-2;/h4-12H2,1-3H3;2,6-9H2,1H3;.
What are the key properties of 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin?
5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin has a molecular weight of 467.28 g/mol, XLogP of 6.67, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin is sourced from PubChem (CID 141455602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).