methyl 2-benzyl-2-trimethylsilylheptanoate

C18H30O2Si — CID 14569484

IUPACmethyl 2-benzyl-2-trimethylsilylheptanoate
SMILESCCCCCC(Cc1ccccc1)(C(=O)OC)[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-6-7-11-14-18(17(19)20-2,21(3,4)5)15-16-12-9-8-10-13-16/h8-10,12-13H,6-7,11,14-15H2,1-5H3
InChIKeyIICFAYUNSQHIEY-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.06
Rot. Bonds8

About methyl 2-benzyl-2-trimethylsilylheptanoate

methyl 2-benzyl-2-trimethylsilylheptanoate (PubChem CID 14569484) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is methyl 2-benzyl-2-trimethylsilylheptanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-trimethylsilylheptanoate
PubChem CID14569484
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Namemethyl 2-benzyl-2-trimethylsilylheptanoate
SMILESCCCCCC(Cc1ccccc1)(C(=O)OC)[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-6-7-11-14-18(17(19)20-2,21(3,4)5)15-16-12-9-8-10-13-16/h8-10,12-13H,6-7,11,14-15H2,1-5H3
InChIKeyIICFAYUNSQHIEY-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-trimethylsilylheptanoate?
The IUPAC name of methyl 2-benzyl-2-trimethylsilylheptanoate (CID 14569484) is methyl 2-benzyl-2-trimethylsilylheptanoate.
What is the SMILES notation for methyl 2-benzyl-2-trimethylsilylheptanoate?
The canonical SMILES for methyl 2-benzyl-2-trimethylsilylheptanoate is CCCCCC(Cc1ccccc1)(C(=O)OC)[Si](C)(C)C.
What is the InChIKey of methyl 2-benzyl-2-trimethylsilylheptanoate?
The InChIKey is IICFAYUNSQHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-6-7-11-14-18(17(19)20-2,21(3,4)5)15-16-12-9-8-10-13-16/h8-10,12-13H,6-7,11,14-15H2,1-5H3.
What are the key properties of methyl 2-benzyl-2-trimethylsilylheptanoate?
methyl 2-benzyl-2-trimethylsilylheptanoate has a molecular weight of 306.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-trimethylsilylheptanoate is sourced from PubChem (CID 14569484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).