(E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid

C24H44O6Si — CID 141075975

IUPAC(E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)OCCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H44O6Si/c1-5-9-14-21(20-22(25)26)24(28)29-16-13-15-23(27)30-31(17-10-6-2,18-11-7-3)19-12-8-4/h20H,5-19H2,1-4H3,(H,25,26)/b21-20+
InChIKeyFJQTXFQNCIDVKH-QZQOTICOSA-N
MW456.70 g/mol
LogP6.40
Rot. Bonds19

About (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid

(E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid (PubChem CID 141075975) has the molecular formula C24H44O6Si and a molecular weight of 456.70 g/mol. Its IUPAC name is (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid
PubChem CID141075975
Molecular FormulaC24H44O6Si
Molecular Weight456.70 g/mol
Exact Mass456.29
IUPAC Name(E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)OCCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H44O6Si/c1-5-9-14-21(20-22(25)26)24(28)29-16-13-15-23(27)30-31(17-10-6-2,18-11-7-3)19-12-8-4/h20H,5-19H2,1-4H3,(H,25,26)/b21-20+
InChIKeyFJQTXFQNCIDVKH-QZQOTICOSA-N
XLogP6.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylidenehept-6-enoate
CID 101405309
ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate
CID 134962603
ethyl (E)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 135012716
(2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid
CID 146014773
3-Ethoxycarbonylhept-2-enoic acid
CID 54184434
6-[Tert-butyl(dimethyl)silyl]oxy-2-ethylidenehexanoic acid
CID 57081537
4-[Dimethyl(trimethylsilyloxy)silyl]-3-propoxycarbonylhex-2-enoic acid
CID 57192349
methyl(E)-8-(tert-butyldimethylsilyloxy)-3,4-bis(methoxycarbonyl)-3-octenoate
CID 58544301
methyl(Z)-8-(tert-butyldimethylsilyloxy)-3,4-bis(methoxycarbonyl)-3-octenoate
CID 58544310
3-Butoxycarbonylhept-2-enoic acid
CID 75585036
Trimethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate
CID 76818499
(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
CID 141075861

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid?
The IUPAC name of (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid (CID 141075975) is (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid.
What is the SMILES notation for (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid?
The canonical SMILES for (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid is CCCC/C(=C\C(=O)O)C(=O)OCCCC(=O)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid?
The InChIKey is FJQTXFQNCIDVKH-QZQOTICOSA-N. The full InChI is InChI=1S/C24H44O6Si/c1-5-9-14-21(20-22(25)26)24(28)29-16-13-15-23(27)30-31(17-10-6-2,18-11-7-3)19-12-8-4/h20H,5-19H2,1-4H3,(H,25,26)/b21-20+.
What are the key properties of (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid?
(E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid has a molecular weight of 456.70 g/mol, XLogP of 6.40, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxo-4-tributylsilyloxybutoxy)carbonylhept-2-enoic acid is sourced from PubChem (CID 141075975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).