(3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol

C22H40OSi — CID 16754359

IUPAC(3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol
SMILESCC(C)[Si](C#C[C@@](O)(C#CC(C)(C)C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H40OSi/c1-17(2)24(18(3)4,19(5)6)16-15-22(23,21(10,11)12)14-13-20(7,8)9/h17-19,23H,1-12H3/t22-/m0/s1
InChIKeyLZPJMQTVOXABEZ-QFIPXVFZSA-N
MW348.65 g/mol
LogP6.03
Rot. Bonds3

About (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol

(3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol (PubChem CID 16754359) has the molecular formula C22H40OSi and a molecular weight of 348.65 g/mol. Its IUPAC name is (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol.

Molecular Properties

Compound Name(3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol
PubChem CID16754359
Molecular FormulaC22H40OSi
Molecular Weight348.65 g/mol
Exact Mass348.28
IUPAC Name(3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol
SMILESCC(C)[Si](C#C[C@@](O)(C#CC(C)(C)C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H40OSi/c1-17(2)24(18(3)4,19(5)6)16-15-22(23,21(10,11)12)14-13-20(7,8)9/h17-19,23H,1-12H3/t22-/m0/s1
InChIKeyLZPJMQTVOXABEZ-QFIPXVFZSA-N
XLogP6.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.65
LogP ≤ 56.03
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'}

Analyze (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol with MolForge

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Related Compounds

3-Methyl-1-(trimethylsilyl)pent-1-yn-3-ol
CID 12630623
7-Trimethylsilyl-2,5-dimethyl-5-ethyl-3,6-heptadiyn-2-ol
CID 129805745
(3R)-3,4,4-trimethyl-1-trimethylsilylpent-1-yn-3-ol
CID 135054452
3,4-Dimethyl-1-tri(propan-2-yl)silylpent-1-yn-3-ol
CID 164669381
2-Methyl-5-trimethylsilylpent-4-yn-2-ol
CID 10442134
2-Methyl-5-tri(propan-2-yl)silylpent-4-yn-2-ol
CID 156625822
3-Ethyl-1-tri(propan-2-yl)silylpent-1-yn-3-ol
CID 159866305
3-Dimethylsilyl-2,2-dimethylhex-4-yn-3-ol
CID 174942560
(3S)-3,4,4-trimethyl-1-trimethylsilylpent-1-yn-3-ol
CID 11401366
1-Pentyn-3-ol, 3,4-dimethyl-1-(trimethylsilyl)-
CID 12063761
(3R)-3-methyl-1-trimethylsilylpent-1-yn-3-ol
CID 12630624
2-Methyl-3-(trimethylsilyl)oct-4-yn-2-ol
CID 71412447

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol?
The IUPAC name of (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol (CID 16754359) is (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol.
What is the SMILES notation for (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol?
The canonical SMILES for (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol is CC(C)[Si](C#C[C@@](O)(C#CC(C)(C)C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol?
The InChIKey is LZPJMQTVOXABEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H40OSi/c1-17(2)24(18(3)4,19(5)6)16-15-22(23,21(10,11)12)14-13-20(7,8)9/h17-19,23H,1-12H3/t22-/m0/s1.
What are the key properties of (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol?
(3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol has a molecular weight of 348.65 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-6,6-dimethyl-1-tri(propan-2-yl)silylhepta-1,4-diyn-3-ol is sourced from PubChem (CID 16754359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).