2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid

C17H38O6Si4 — CID 123386475

IUPAC2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid
SMILESC[Si](C)(C)O[SiH2]CCCC(CCC[SiH2]O[Si](C)(C)C)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H38O6Si4/c1-26(2,3)22-24-11-7-9-14(15(17(20)21)13-16(18)19)10-8-12-25-23-27(4,5)6/h7-13,24-25H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyRFVHJTAKLRFJDJ-UHFFFAOYSA-N
MW450.83 g/mol
LogP3.11
Rot. Bonds15

About 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid

2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid (PubChem CID 123386475) has the molecular formula C17H38O6Si4 and a molecular weight of 450.83 g/mol. Its IUPAC name is 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid.

Molecular Properties

Compound Name2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid
PubChem CID123386475
Molecular FormulaC17H38O6Si4
Molecular Weight450.83 g/mol
Exact Mass450.17
IUPAC Name2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid
SMILESC[Si](C)(C)O[SiH2]CCCC(CCC[SiH2]O[Si](C)(C)C)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H38O6Si4/c1-26(2,3)22-24-11-7-9-14(15(17(20)21)13-16(18)19)10-8-12-25-23-27(4,5)6/h7-13,24-25H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyRFVHJTAKLRFJDJ-UHFFFAOYSA-N
XLogP3.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-nonan-5-ylidenebutanedioic acid
CID 54018496
methane;N-(3-trimethylsilyloxysilylpropyl)prop-2-enamide
CID 158714381
ethenyl 3-trimethylsilyloxysilylpropyl carbonate
CID 173234735
3-trimethylsilyloxysilylpropyl 2,2-dimethylbutanoate
CID 123433875
2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid
CID 91284220
2-(1,5-disulfopentan-3-ylidene)butanedioic acid
CID 87428095
N-[3-[dimethyl(2-trimethylsilyloxysilylethyl)silyl]oxysilylpropyl]-2-methylprop-2-enamide
CID 123712703
2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
CID 54305783
2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid
CID 91537678
[dimethyl(2-trimethylsilyloxysilylethyl)silyl]oxysilylmethyl prop-2-enoate
CID 158813384
2-ethylidenebutanedioic acid;prop-2-enoic acid
CID 162112732
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676

Frequently Asked Questions

What is the IUPAC name of 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid?
The IUPAC name of 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid (CID 123386475) is 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid.
What is the SMILES notation for 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid?
The canonical SMILES for 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid is C[Si](C)(C)O[SiH2]CCCC(CCC[SiH2]O[Si](C)(C)C)=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid?
The InChIKey is RFVHJTAKLRFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38O6Si4/c1-26(2,3)22-24-11-7-9-14(15(17(20)21)13-16(18)19)10-8-12-25-23-27(4,5)6/h7-13,24-25H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid?
2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid has a molecular weight of 450.83 g/mol, XLogP of 3.11, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid is sourced from PubChem (CID 123386475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).