4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid

C27H40O4Si — CID 19064091

IUPAC4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C(OCCCC(=O)O)=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C27H40O4Si/c1-27(2,3)32(4,5)31-23-9-6-8-20(17-23)26(30-11-7-10-24(28)29)25-21-13-18-12-19(15-21)16-22(25)14-18/h6,8-9,17-19,21-22H,7,10-16H2,1-5H3,(H,28,29)/b26-25-
InChIKeyUAPVGANVMXGGGT-QPLCGJKRSA-N
MW456.70 g/mol
LogP7.12
Rot. Bonds8

About 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid

4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid (PubChem CID 19064091) has the molecular formula C27H40O4Si and a molecular weight of 456.70 g/mol. Its IUPAC name is 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid
PubChem CID19064091
Molecular FormulaC27H40O4Si
Molecular Weight456.70 g/mol
Exact Mass456.27
IUPAC Name4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C(OCCCC(=O)O)=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C27H40O4Si/c1-27(2,3)32(4,5)31-23-9-6-8-20(17-23)26(30-11-7-10-24(28)29)25-21-13-18-12-19(15-21)16-22(25)14-18/h6,8-9,17-19,21-22H,7,10-16H2,1-5H3,(H,28,29)/b26-25-
InChIKeyUAPVGANVMXGGGT-QPLCGJKRSA-N
XLogP7.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid
CID 22952320
1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-1-one
CID 15049953
3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pent-2-enoic acid
CID 68579544
2,2-difluoroethyl 3-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 19076715
2-[4-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylphenyl]acetic acid
CID 90282017
[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate
CID 154710843
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-dimethylsilane
CID 15185639
[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyclopropyl-6-methoxy-2-pyridinyl)methanone
CID 67396211
tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane
CID 87503870
[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-phenylmethanone
CID 91744472
tert-butyl-(3-iodophenoxy)-dimethylsilane
CID 2757280
CID 59050383
CID 59050383

Frequently Asked Questions

What is the IUPAC name of 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid?
The IUPAC name of 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid (CID 19064091) is 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid.
What is the SMILES notation for 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid?
The canonical SMILES for 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid is CC(C)(C)[Si](C)(C)Oc1cccc(C(OCCCC(=O)O)=C2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid?
The InChIKey is UAPVGANVMXGGGT-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H40O4Si/c1-27(2,3)32(4,5)31-23-9-6-8-20(17-23)26(30-11-7-10-24(28)29)25-21-13-18-12-19(15-21)16-22(25)14-18/h6,8-9,17-19,21-22H,7,10-16H2,1-5H3,(H,28,29)/b26-25-.
What are the key properties of 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid?
4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid has a molecular weight of 456.70 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-adamantylidene-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]butanoic acid is sourced from PubChem (CID 19064091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).