ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate

C22H44O3Sn — CID 11317498

IUPACethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate
SMILESCCCC[Sn](/C=C(/C)C(O)C(C)(C)C(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C10H17O3.3C4H9.Sn/c1-6-13-9(12)10(4,5)8(11)7(2)3;3*1-3-4-2;/h2,8,11H,6H2,1,3-5H3;3*1,3-4H2,2H3;
InChIKeyPQFBHWKABBUMSA-UHFFFAOYSA-N
MW475.30 g/mol
LogP6.27
Rot. Bonds14

About ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate

ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate (PubChem CID 11317498) has the molecular formula C22H44O3Sn and a molecular weight of 475.30 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate
PubChem CID11317498
Molecular FormulaC22H44O3Sn
Molecular Weight475.30 g/mol
Exact Mass476.23
IUPAC Nameethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate
SMILESCCCC[Sn](/C=C(/C)C(O)C(C)(C)C(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C10H17O3.3C4H9.Sn/c1-6-13-9(12)10(4,5)8(11)7(2)3;3*1-3-4-2;/h2,8,11H,6H2,1,3-5H3;3*1,3-4H2,2H3;
InChIKeyPQFBHWKABBUMSA-UHFFFAOYSA-N
XLogP6.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.30
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
Ethyl 3-hydroxy-4,4-dimethyl-2-methylidenepentanoate
CID 57708235
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
CID 134916402
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate
CID 134916422
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134916423
Ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate
CID 134916445
ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 134977277
Ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134988367
tert-butyl (3S)-3-hydroxy-4-methylpent-4-enoate
CID 134992691
tert-butyl (3R)-3-hydroxy-4-methylpent-4-enoate
CID 134992959
Ethyl 3-hydroxy-4-methylpent-4-enoate
CID 11298113

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate (CID 11317498) is ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate is CCCC[Sn](/C=C(/C)C(O)C(C)(C)C(=O)OCC)(CCCC)CCCC.
What is the InChIKey of ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate?
The InChIKey is PQFBHWKABBUMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3.3C4H9.Sn/c1-6-13-9(12)10(4,5)8(11)7(2)3;3*1-3-4-2;/h2,8,11H,6H2,1,3-5H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate?
ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate has a molecular weight of 475.30 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate is sourced from PubChem (CID 11317498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).