3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid

C31H40O3Si — CID 90907725

IUPAC3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H40O3Si/c1-30(2,3)35(4,5)34-28-12-11-26(25-9-6-21(7-10-25)8-13-29(32)33)17-27(28)31-18-22-14-23(19-31)16-24(15-22)20-31/h6-13,17,22-24H,14-16,18-20H2,1-5H3,(H,32,33)
InChIKeyJMSIZSPHFSJYGJ-UHFFFAOYSA-N
MW488.74 g/mol
LogP8.30
Rot. Bonds6

About 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid

3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 90907725) has the molecular formula C31H40O3Si and a molecular weight of 488.74 g/mol. Its IUPAC name is 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
PubChem CID90907725
Molecular FormulaC31H40O3Si
Molecular Weight488.74 g/mol
Exact Mass488.27
IUPAC Name3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H40O3Si/c1-30(2,3)35(4,5)34-28-12-11-26(25-9-6-21(7-10-25)8-13-29(32)33)17-27(28)31-18-22-14-23(19-31)16-24(15-22)20-31/h6-13,17,22-24H,14-16,18-20H2,1-5H3,(H,32,33)
InChIKeyJMSIZSPHFSJYGJ-UHFFFAOYSA-N
XLogP8.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 58.30
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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Related Compounds

[2-(1-adamantyl)-4-(4-ethenylphenyl)phenoxy]-tert-butyl-dimethylsilane
CID 11775139
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
CID 153307898
4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid
CID 67584788
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid
CID 46239562
5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
CID 68585599
(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
CID 10179244
(5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87899054
2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
CID 54719344
[2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate
CID 141264194

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid (CID 90907725) is 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is JMSIZSPHFSJYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O3Si/c1-30(2,3)35(4,5)34-28-12-11-26(25-9-6-21(7-10-25)8-13-29(32)33)17-27(28)31-18-22-14-23(19-31)16-24(15-22)20-31/h6-13,17,22-24H,14-16,18-20H2,1-5H3,(H,32,33).
What are the key properties of 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid?
3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 488.74 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90907725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).