4-[2-tri(propan-2-yl)silylethynyl]benzoic acid

C18H26O2Si — CID 10851921

IUPAC4-[2-tri(propan-2-yl)silylethynyl]benzoic acid
SMILESCC(C)[Si](C#Cc1ccc(C(=O)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C18H26O2Si/c1-13(2)21(14(3)4,15(5)6)12-11-16-7-9-17(10-8-16)18(19)20/h7-10,13-15H,1-6H3,(H,19,20)
InChIKeyPMSCDHMCAHGQBQ-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.95
Rot. Bonds4

About 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid

4-[2-tri(propan-2-yl)silylethynyl]benzoic acid (PubChem CID 10851921) has the molecular formula C18H26O2Si and a molecular weight of 302.49 g/mol. Its IUPAC name is 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-tri(propan-2-yl)silylethynyl]benzoic acid
PubChem CID10851921
Molecular FormulaC18H26O2Si
Molecular Weight302.49 g/mol
Exact Mass302.17
IUPAC Name4-[2-tri(propan-2-yl)silylethynyl]benzoic acid
SMILESCC(C)[Si](C#Cc1ccc(C(=O)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C18H26O2Si/c1-13(2)21(14(3)4,15(5)6)12-11-16-7-9-17(10-8-16)18(19)20/h7-10,13-15H,1-6H3,(H,19,20)
InChIKeyPMSCDHMCAHGQBQ-UHFFFAOYSA-N
XLogP4.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
3-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]prop-2-yn-1-ol
CID 101217736
4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid
CID 141099093
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione
CID 44550056
N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline
CID 102353310
ethane-1,1-diol;terephthalic acid
CID 68971815
4-but-3-en-1-ynylbenzoic acid
CID 129168018
2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
CID 134977261
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737

Frequently Asked Questions

What is the IUPAC name of 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
The IUPAC name of 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid (CID 10851921) is 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid.
What is the SMILES notation for 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
The canonical SMILES for 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid is CC(C)[Si](C#Cc1ccc(C(=O)O)cc1)(C(C)C)C(C)C.
What is the InChIKey of 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
The InChIKey is PMSCDHMCAHGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2Si/c1-13(2)21(14(3)4,15(5)6)12-11-16-7-9-17(10-8-16)18(19)20/h7-10,13-15H,1-6H3,(H,19,20).
What are the key properties of 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
4-[2-tri(propan-2-yl)silylethynyl]benzoic acid has a molecular weight of 302.49 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tri(propan-2-yl)silylethynyl]benzoic acid is sourced from PubChem (CID 10851921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).