butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate

C18H32O8Sn — CID 16697461

IUPACbutyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate
SMILESCCCCOC(=O)CC[Sn](CCC(=O)OCCCC)(OC(C)=O)OC(C)=O
InChIInChI=1S/2C7H13O2.2C2H4O2.Sn/c2*1-3-5-6-9-7(8)4-2;2*1-2(3)4;/h2*2-6H2,1H3;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyCLCPQXGGMNMKNX-UHFFFAOYSA-L
MW495.16 g/mol
LogP3.02
Rot. Bonds14

About butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate

butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate (PubChem CID 16697461) has the molecular formula C18H32O8Sn and a molecular weight of 495.16 g/mol. Its IUPAC name is butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate
PubChem CID16697461
Molecular FormulaC18H32O8Sn
Molecular Weight495.16 g/mol
Exact Mass496.11
IUPAC Namebutyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate
SMILESCCCCOC(=O)CC[Sn](CCC(=O)OCCCC)(OC(C)=O)OC(C)=O
InChIInChI=1S/2C7H13O2.2C2H4O2.Sn/c2*1-3-5-6-9-7(8)4-2;2*1-2(3)4;/h2*2-6H2,1H3;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyCLCPQXGGMNMKNX-UHFFFAOYSA-L
XLogP3.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.16
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[bis(3-butoxy-3-oxopropyl)-chlorostannyl]propanoate
CID 13143104
butyl 10-oxoundecanoate
CID 123682866
dibutyl heptadecanedioate
CID 87117348
butyl hexanoate;ethyl acetate
CID 160874959
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
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
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656

Frequently Asked Questions

What is the IUPAC name of butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate?
The IUPAC name of butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate (CID 16697461) is butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate.
What is the SMILES notation for butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate?
The canonical SMILES for butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate is CCCCOC(=O)CC[Sn](CCC(=O)OCCCC)(OC(C)=O)OC(C)=O.
What is the InChIKey of butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate?
The InChIKey is CLCPQXGGMNMKNX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H13O2.2C2H4O2.Sn/c2*1-3-5-6-9-7(8)4-2;2*1-2(3)4;/h2*2-6H2,1H3;2*1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate?
butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate has a molecular weight of 495.16 g/mol, XLogP of 3.02, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[diacetyloxy-(3-butoxy-3-oxopropyl)stannyl]propanoate is sourced from PubChem (CID 16697461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).