2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid

C19H36O3Si — CID 11151992

IUPAC2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid
SMILESC=C1[C@H](CC(=O)O)C[C@@H](C)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O3Si/c1-12(2)23(13(3)4,14(5)6)22-18-10-15(7)9-17(16(18)8)11-19(20)21/h12-15,17-18H,8-11H2,1-7H3,(H,20,21)/t15-,17+,18-/m1/s1
InChIKeyYZIYPQWIPCNJRW-BPQIPLTHSA-N
MW340.58 g/mol
LogP5.62
Rot. Bonds7

About 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid

2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid (PubChem CID 11151992) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid
PubChem CID11151992
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid
SMILESC=C1[C@H](CC(=O)O)C[C@@H](C)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O3Si/c1-12(2)23(13(3)4,14(5)6)22-18-10-15(7)9-17(16(18)8)11-19(20)21/h12-15,17-18H,8-11H2,1-7H3,(H,20,21)/t15-,17+,18-/m1/s1
InChIKeyYZIYPQWIPCNJRW-BPQIPLTHSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid (CID 11151992) is 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid is C=C1[C@H](CC(=O)O)C[C@@H](C)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid?
The InChIKey is YZIYPQWIPCNJRW-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-12(2)23(13(3)4,14(5)6)22-18-10-15(7)9-17(16(18)8)11-19(20)21/h12-15,17-18H,8-11H2,1-7H3,(H,20,21)/t15-,17+,18-/m1/s1.
What are the key properties of 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid?
2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid has a molecular weight of 340.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid is sourced from PubChem (CID 11151992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).