2-methylbutyl 4-dimethylsilylbenzoate

C14H22O2Si — CID 123524005

IUPAC2-methylbutyl 4-dimethylsilylbenzoate
SMILESCCC(C)COC(=O)c1ccc([SiH](C)C)cc1
InChIInChI=1S/C14H22O2Si/c1-5-11(2)10-16-14(15)12-6-8-13(9-7-12)17(3)4/h6-9,11,17H,5,10H2,1-4H3
InChIKeyIZJJNWHSINKEAT-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.58
Rot. Bonds5

About 2-methylbutyl 4-dimethylsilylbenzoate

2-methylbutyl 4-dimethylsilylbenzoate (PubChem CID 123524005) has the molecular formula C14H22O2Si and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-methylbutyl 4-dimethylsilylbenzoate.

Molecular Properties

Compound Name2-methylbutyl 4-dimethylsilylbenzoate
PubChem CID123524005
Molecular FormulaC14H22O2Si
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-methylbutyl 4-dimethylsilylbenzoate
SMILESCCC(C)COC(=O)c1ccc([SiH](C)C)cc1
InChIInChI=1S/C14H22O2Si/c1-5-11(2)10-16-14(15)12-6-8-13(9-7-12)17(3)4/h6-9,11,17H,5,10H2,1-4H3
InChIKeyIZJJNWHSINKEAT-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-(2-methylpentoxycarbonyl)benzoic acid
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2-methylbutyl naphthalene-2-carboxylate
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[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
CID 11177407
[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
CID 20645802
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-dimethylsilylbenzoate?
The IUPAC name of 2-methylbutyl 4-dimethylsilylbenzoate (CID 123524005) is 2-methylbutyl 4-dimethylsilylbenzoate.
What is the SMILES notation for 2-methylbutyl 4-dimethylsilylbenzoate?
The canonical SMILES for 2-methylbutyl 4-dimethylsilylbenzoate is CCC(C)COC(=O)c1ccc([SiH](C)C)cc1.
What is the InChIKey of 2-methylbutyl 4-dimethylsilylbenzoate?
The InChIKey is IZJJNWHSINKEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2Si/c1-5-11(2)10-16-14(15)12-6-8-13(9-7-12)17(3)4/h6-9,11,17H,5,10H2,1-4H3.
What are the key properties of 2-methylbutyl 4-dimethylsilylbenzoate?
2-methylbutyl 4-dimethylsilylbenzoate has a molecular weight of 250.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-dimethylsilylbenzoate is sourced from PubChem (CID 123524005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).