dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate

C18H32O5Si — CID 58409710

IUPACdimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate
SMILESCCC[C@@H](/C=C/C(=C/C(=O)OC)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O5Si/c1-9-10-15(23-24(7,8)18(2,3)4)12-11-14(17(20)22-6)13-16(19)21-5/h11-13,15H,9-10H2,1-8H3/b12-11+,14-13-/t15-/m0/s1
InChIKeyPJTXZPPBQYSIMG-CCNXAXJRSA-N
MW356.54 g/mol
LogP4.01
Rot. Bonds8

About dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate

dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate (PubChem CID 58409710) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate
PubChem CID58409710
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Namedimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate
SMILESCCC[C@@H](/C=C/C(=C/C(=O)OC)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O5Si/c1-9-10-15(23-24(7,8)18(2,3)4)12-11-14(17(20)22-6)13-16(19)21-5/h11-13,15H,9-10H2,1-8H3/b12-11+,14-13-/t15-/m0/s1
InChIKeyPJTXZPPBQYSIMG-CCNXAXJRSA-N
XLogP4.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate (CID 58409710) is dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate is CCC[C@@H](/C=C/C(=C/C(=O)OC)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate?
The InChIKey is PJTXZPPBQYSIMG-CCNXAXJRSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-9-10-15(23-24(7,8)18(2,3)4)12-11-14(17(20)22-6)13-16(19)21-5/h11-13,15H,9-10H2,1-8H3/b12-11+,14-13-/t15-/m0/s1.
What are the key properties of dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate?
dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate has a molecular weight of 356.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]but-2-enedioate is sourced from PubChem (CID 58409710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).