butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate

C21H39ClO6Sn — CID 13143104

IUPACbutyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate
SMILESCCCCOC(=O)CC[Sn](Cl)(CCC(=O)OCCCC)CCC(=O)OCCCC
InChIInChI=1S/3C7H13O2.ClH.Sn/c3*1-3-5-6-9-7(8)4-2;;/h3*2-6H2,1H3;1H;/q;;;;+1/p-1
InChIKeyPSLDFCIWHIAGQK-UHFFFAOYSA-M
MW541.70 g/mol
LogP5.37
Rot. Bonds18

About butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate

butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate (PubChem CID 13143104) has the molecular formula C21H39ClO6Sn and a molecular weight of 541.70 g/mol. Its IUPAC name is butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate
PubChem CID13143104
Molecular FormulaC21H39ClO6Sn
Molecular Weight541.70 g/mol
Exact Mass542.15
IUPAC Namebutyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate
SMILESCCCCOC(=O)CC[Sn](Cl)(CCC(=O)OCCCC)CCC(=O)OCCCC
InChIInChI=1S/3C7H13O2.ClH.Sn/c3*1-3-5-6-9-7(8)4-2;;/h3*2-6H2,1H3;1H;/q;;;;+1/p-1
InChIKeyPSLDFCIWHIAGQK-UHFFFAOYSA-M
XLogP5.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
dibutyl heptadecanedioate
CID 87117348
butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate
CID 16697461
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
butyl 3-iodopropanoate
CID 21163188
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656

Frequently Asked Questions

What is the IUPAC name of butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate?
The IUPAC name of butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate (CID 13143104) is butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate.
What is the SMILES notation for butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate?
The canonical SMILES for butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate is CCCCOC(=O)CC[Sn](Cl)(CCC(=O)OCCCC)CCC(=O)OCCCC.
What is the InChIKey of butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate?
The InChIKey is PSLDFCIWHIAGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/3C7H13O2.ClH.Sn/c3*1-3-5-6-9-7(8)4-2;;/h3*2-6H2,1H3;1H;/q;;;;+1/p-1.
What are the key properties of butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate?
butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate has a molecular weight of 541.70 g/mol, XLogP of 5.37, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate is sourced from PubChem (CID 13143104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).