2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid

C18H34O3Si — CID 22184674

IUPAC2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid
SMILESCC(C)[Si](OCC1CCC(=CC(=O)O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C18H34O3Si/c1-13(2)22(14(3)4,15(5)6)21-12-17-9-7-16(8-10-17)11-18(19)20/h11,13-15,17H,7-10,12H2,1-6H3,(H,19,20)/b16-11-
InChIKeyJHANPGUUGNKIEE-WJDWOHSUSA-N
MW326.55 g/mol
LogP5.38
Rot. Bonds7

About 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid

2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid (PubChem CID 22184674) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid
PubChem CID22184674
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid
SMILESCC(C)[Si](OCC1CCC(=CC(=O)O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C18H34O3Si/c1-13(2)22(14(3)4,15(5)6)21-12-17-9-7-16(8-10-17)11-18(19)20/h11,13-15,17H,7-10,12H2,1-6H3,(H,19,20)/b16-11-
InChIKeyJHANPGUUGNKIEE-WJDWOHSUSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid?
The IUPAC name of 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid (CID 22184674) is 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid.
What is the SMILES notation for 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid?
The canonical SMILES for 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid is CC(C)[Si](OCC1CCC(=CC(=O)O)CC1)(C(C)C)C(C)C.
What is the InChIKey of 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid?
The InChIKey is JHANPGUUGNKIEE-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-13(2)22(14(3)4,15(5)6)21-12-17-9-7-16(8-10-17)11-18(19)20/h11,13-15,17H,7-10,12H2,1-6H3,(H,19,20)/b16-11-.
What are the key properties of 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid?
2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid has a molecular weight of 326.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexylidene]acetic acid is sourced from PubChem (CID 22184674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).