1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate

C15H30O5Si — CID 18335953

IUPAC1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate
SMILESCCCOC(=O)C(CCCCO[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C15H30O5Si/c1-6-11-19-15(17)13(14(16)18-7-2)10-8-9-12-20-21(3,4)5/h13H,6-12H2,1-5H3
InChIKeyVUJIHULXJBFOSR-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.14
Rot. Bonds11

About 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate

1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate (PubChem CID 18335953) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate
PubChem CID18335953
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate
SMILESCCCOC(=O)C(CCCCO[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C15H30O5Si/c1-6-11-19-15(17)13(14(16)18-7-2)10-8-9-12-20-21(3,4)5/h13H,6-12H2,1-5H3
InChIKeyVUJIHULXJBFOSR-UHFFFAOYSA-N
XLogP3.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Diethyl butylmalonate
CID 67244
Diethyl isopentylmalonate
CID 79384
2-(2-Methyl-butyl)-malonic acid diethyl ester
CID 12600621
Diethyl 2-Isopentyl-2-methylmalonate
CID 233614
Tetraethyl butane-1,1,4,4-tetracarboxylate
CID 415157
Dibutyl butylpropanedioate
CID 13464422
1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate
CID 122544068
diethyl (S)-2-methylbutylmalonate
CID 12600622
methyl (2S)-2-(acetyloxymethyl)hexanoate
CID 131850434
Diethyl 2-(n-Butyl-d9)malonate
CID 45038999
Hexanoic acid, [3-(1,1,2-trimethylpropyl)dimethylsilyloxy-2-(ethoxycarbonyl)]propyl ester
CID 604412
Trimethylsilyl 2-ethyl-2-{[(2-ethylbutanoyl)oxy]methyl}hexanoate
CID 91696533

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate (CID 18335953) is 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate is CCCOC(=O)C(CCCCO[Si](C)(C)C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate?
The InChIKey is VUJIHULXJBFOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-6-11-19-15(17)13(14(16)18-7-2)10-8-9-12-20-21(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate?
1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate has a molecular weight of 318.49 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propyl 2-(4-trimethylsilyloxybutyl)propanedioate is sourced from PubChem (CID 18335953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).