(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol

C25H46OSi — CID 102332029

IUPAC(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol
SMILESCCCCCCCCC#CCCCCCCCCC[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C25H46OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)23-24-27(2,3)4/h25-26H,5-11,14-22H2,1-4H3/t25-/m0/s1
InChIKeyUGHSSHAPPXQSNA-VWLOTQADSA-N
MW390.73 g/mol
LogP7.49
Rot. Bonds15

About (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol

(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol (PubChem CID 102332029) has the molecular formula C25H46OSi and a molecular weight of 390.73 g/mol. Its IUPAC name is (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol.

Molecular Properties

Compound Name(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol
PubChem CID102332029
Molecular FormulaC25H46OSi
Molecular Weight390.73 g/mol
Exact Mass390.33
IUPAC Name(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol
SMILESCCCCCCCCC#CCCCCCCCCC[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C25H46OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)23-24-27(2,3)4/h25-26H,5-11,14-22H2,1-4H3/t25-/m0/s1
InChIKeyUGHSSHAPPXQSNA-VWLOTQADSA-N
XLogP7.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.73
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-trimethylsilylpentadec-1-yn-3-ol
CID 10946406
(3S)-1-trimethylsilylpentadec-1-yn-3-ol
CID 11449349
(3S)-1-trimethylsilylhept-1-yn-3-ol
CID 12623486
(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol
CID 102332031
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
1-trimethylsilylnona-1,7-diyn-3-ol
CID 121009157
icosa-6,15-diyn-5-ol
CID 18710567
trimethyl(undeca-1,4-diynyl)silane
CID 11345045
9-trimethylsilylnona-1,8-diyn-3-ol
CID 171642288
(4R)-1-trimethylsilyltridec-1-yn-4-ol
CID 139667273
(2R)-dec-3-yn-2-ol
CID 129384454

Frequently Asked Questions

What is the IUPAC name of (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol?
The IUPAC name of (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol (CID 102332029) is (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol.
What is the SMILES notation for (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol?
The canonical SMILES for (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol is CCCCCCCCC#CCCCCCCCCC[C@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol?
The InChIKey is UGHSSHAPPXQSNA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H46OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)23-24-27(2,3)4/h25-26H,5-11,14-22H2,1-4H3/t25-/m0/s1.
What are the key properties of (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol?
(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol has a molecular weight of 390.73 g/mol, XLogP of 7.49, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol is sourced from PubChem (CID 102332029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).