methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate

C19H36O3Si — CID 11759621

IUPACmethyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C19H36O3Si/c1-13(2)19(5,6)23(8,9)22-17-12-14(3)10-11-16(17)15(4)18(20)21-7/h13-14,16-17H,4,10-12H2,1-3,5-9H3/t14-,16-,17-/m0/s1
InChIKeyJCJRJYBJJWYIMN-XIRDDKMYSA-N
MW340.58 g/mol
LogP5.18
Rot. Bonds6

About methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate

methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate (PubChem CID 11759621) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate
PubChem CID11759621
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Namemethyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C19H36O3Si/c1-13(2)19(5,6)23(8,9)22-17-12-14(3)10-11-16(17)15(4)18(20)21-7/h13-14,16-17H,4,10-12H2,1-3,5-9H3/t14-,16-,17-/m0/s1
InChIKeyJCJRJYBJJWYIMN-XIRDDKMYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate (CID 11759621) is methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C(C)C.
What is the InChIKey of methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate?
The InChIKey is JCJRJYBJJWYIMN-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-13(2)19(5,6)23(8,9)22-17-12-14(3)10-11-16(17)15(4)18(20)21-7/h13-14,16-17H,4,10-12H2,1-3,5-9H3/t14-,16-,17-/m0/s1.
What are the key properties of methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate?
methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate has a molecular weight of 340.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,4S)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methylcyclohexyl]prop-2-enoate is sourced from PubChem (CID 11759621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).