1-O-butyl 4-O-tributylstannyl but-2-enedioate

C20H38O4Sn — CID 16684816

IUPAC1-O-butyl 4-O-tributylstannyl but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H12O4.3C4H9.Sn/c1-2-3-6-12-8(11)5-4-7(9)10;3*1-3-4-2;/h4-5H,2-3,6H2,1H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyVHLPYNHIGWOOTA-UHFFFAOYSA-M
MW461.23 g/mol
LogP5.77
Rot. Bonds15

About 1-O-butyl 4-O-tributylstannyl but-2-enedioate

1-O-butyl 4-O-tributylstannyl but-2-enedioate (PubChem CID 16684816) has the molecular formula C20H38O4Sn and a molecular weight of 461.23 g/mol. Its IUPAC name is 1-O-butyl 4-O-tributylstannyl but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-tributylstannyl but-2-enedioate
PubChem CID16684816
Molecular FormulaC20H38O4Sn
Molecular Weight461.23 g/mol
Exact Mass462.18
IUPAC Name1-O-butyl 4-O-tributylstannyl but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H12O4.3C4H9.Sn/c1-2-3-6-12-8(11)5-4-7(9)10;3*1-3-4-2;/h4-5H,2-3,6H2,1H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyVHLPYNHIGWOOTA-UHFFFAOYSA-M
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.23
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(tributylstannyl) (Z)-but-2-enedioate
CID 16682777
1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate
CID 88759898
(Z)-4-oxo-4-tributylstannyloxybut-2-enoic acid
CID 16695701
1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate
CID 140916914
CID 57489595
CID 57489595
4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
CID 139597082
1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate
CID 53436364
4-O-[dibutyl-(4-hexadecoxy-4-oxobut-2-enoyl)oxystannyl] 1-O-hexadecyl but-2-enedioate
CID 53436616
4-O-[dibutyl-(4-oxo-4-propoxybut-2-enoyl)oxystannyl] 1-O-propyl but-2-enedioate
CID 73307682
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-tributylstannyl but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-tributylstannyl but-2-enedioate (CID 16684816) is 1-O-butyl 4-O-tributylstannyl but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-tributylstannyl but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-tributylstannyl but-2-enedioate is CCCCOC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of 1-O-butyl 4-O-tributylstannyl but-2-enedioate?
The InChIKey is VHLPYNHIGWOOTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4.3C4H9.Sn/c1-2-3-6-12-8(11)5-4-7(9)10;3*1-3-4-2;/h4-5H,2-3,6H2,1H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of 1-O-butyl 4-O-tributylstannyl but-2-enedioate?
1-O-butyl 4-O-tributylstannyl but-2-enedioate has a molecular weight of 461.23 g/mol, XLogP of 5.77, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-tributylstannyl but-2-enedioate is sourced from PubChem (CID 16684816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).