benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol

C34H64O5Si — CID 175428188

IUPACbenzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CO[Si](C)(C)C(C)(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C27H58O3Si.C7H6O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-24-26(28)25-30-31(5,6)27(2,3)4;8-7(9)6-4-2-1-3-5-6/h26,28H,7-25H2,1-6H3;1-5H,(H,8,9)
InChIKeyMOYYMZCVMSVOAP-UHFFFAOYSA-N
MW580.97 g/mol
LogP10.03
Rot. Bonds23

About benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol

benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol (PubChem CID 175428188) has the molecular formula C34H64O5Si and a molecular weight of 580.97 g/mol. Its IUPAC name is benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol.

Molecular Properties

Compound Namebenzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol
PubChem CID175428188
Molecular FormulaC34H64O5Si
Molecular Weight580.97 g/mol
Exact Mass580.45
IUPAC Namebenzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CO[Si](C)(C)C(C)(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C27H58O3Si.C7H6O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-24-26(28)25-30-31(5,6)27(2,3)4;8-7(9)6-4-2-1-3-5-6/h26,28H,7-25H2,1-6H3;1-5H,(H,8,9)
InChIKeyMOYYMZCVMSVOAP-UHFFFAOYSA-N
XLogP10.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.97
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol?
The IUPAC name of benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol (CID 175428188) is benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol.
What is the SMILES notation for benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol?
The canonical SMILES for benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CO[Si](C)(C)C(C)(C)C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol?
The InChIKey is MOYYMZCVMSVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58O3Si.C7H6O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-24-26(28)25-30-31(5,6)27(2,3)4;8-7(9)6-4-2-1-3-5-6/h26,28H,7-25H2,1-6H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol?
benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol has a molecular weight of 580.97 g/mol, XLogP of 10.03, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol is sourced from PubChem (CID 175428188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).