methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate

C16H28O2Si — CID 51349762

IUPACmethyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](C(C)=C=C[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H28O2Si/c1-12(8-9-19(5,6)7)14-10-13(16(14,2)3)11-15(17)18-4/h9,13-14H,10-11H2,1-7H3/t8?,13-,14+/m0/s1
InChIKeyCHTSNGHMLFBJMO-AZGGKPGBSA-N
MW280.48 g/mol
LogP4.19
Rot. Bonds4

About methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate

methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate (PubChem CID 51349762) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate
PubChem CID51349762
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](C(C)=C=C[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H28O2Si/c1-12(8-9-19(5,6)7)14-10-13(16(14,2)3)11-15(17)18-4/h9,13-14H,10-11H2,1-7H3/t8?,13-,14+/m0/s1
InChIKeyCHTSNGHMLFBJMO-AZGGKPGBSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate with MolForge

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Related Compounds

methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate
CID 15699320
trans-methyl (1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
CID 13869962
Methyl 2-(3,3-dimethyl-2-methylidene-4-propan-2-ylcyclobutyl)acetate
CID 74078360
Methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate
CID 135069125
Methyl 2-(2-ethyl-3,3-dimethyl-4-methylidenecyclobutyl)acetate
CID 135069412
cis-methyl (1S,2S)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
CID 13869959
methyl 2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate
CID 155766062
methyl 2-[(1R,3R)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate
CID 155766074
Methyl 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-2-methylbutanoate
CID 155777628
Methyl 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)acetate
CID 164850421
Methyl 4-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-2-methylbutanoate
CID 175081285
methyl 2-[(1S,3R)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]acetate
CID 175083563

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate (CID 51349762) is methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate is COC(=O)C[C@@H]1C[C@H](C(C)=C=C[Si](C)(C)C)C1(C)C.
What is the InChIKey of methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate?
The InChIKey is CHTSNGHMLFBJMO-AZGGKPGBSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-12(8-9-19(5,6)7)14-10-13(16(14,2)3)11-15(17)18-4/h9,13-14H,10-11H2,1-7H3/t8?,13-,14+/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate?
methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate has a molecular weight of 280.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-2,2-dimethyl-3-(4-trimethylsilylbuta-2,3-dien-2-yl)cyclobutyl]acetate is sourced from PubChem (CID 51349762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).