(3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal

C23H44O2Si — CID 44517964

IUPAC(3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal
SMILESCC(C)[Si](C#C[C@H](CC=O)CCCCCCCCCO)(C(C)C)C(C)C
InChIInChI=1S/C23H44O2Si/c1-20(2)26(21(3)4,22(5)6)19-16-23(15-18-25)14-12-10-8-7-9-11-13-17-24/h18,20-24H,7-15,17H2,1-6H3/t23-/m0/s1
InChIKeyHJOSUTSILBAUMG-QHCPKHFHSA-N
MW380.69 g/mol
LogP6.53
Rot. Bonds14

About (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal

(3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal (PubChem CID 44517964) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal.

Molecular Properties

Compound Name(3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal
PubChem CID44517964
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Name(3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal
SMILESCC(C)[Si](C#C[C@H](CC=O)CCCCCCCCCO)(C(C)C)C(C)C
InChIInChI=1S/C23H44O2Si/c1-20(2)26(21(3)4,22(5)6)19-16-23(15-18-25)14-12-10-8-7-9-11-13-17-24/h18,20-24H,7-15,17H2,1-6H3/t23-/m0/s1
InChIKeyHJOSUTSILBAUMG-QHCPKHFHSA-N
XLogP6.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

(z)-7,8-Epoxy-2-methyl octadecanol
CID 129702129
5(Hydroxymethyl)palmitaldehyde
CID 162787680
13-Hydroxy-2-methyl-2-[3-tri(propan-2-yl)silylprop-2-ynyl]tridecanoic acid
CID 176430805
2-butyl-7-(tert-butyldimethylsilyloxy)heptanaI
CID 18790891
15-Hydroxy-13-methylpentadecanal
CID 53761710
2-Hexyl-12-hydroxydodecanal
CID 56990561
2-Hexyl-10-hydroxydecanal
CID 57033891
11-[Tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid
CID 123979390
3-[6-[Tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid
CID 123982619
2-(5-Hydroxy-2,4-dimethylpentyl)-4-methylhept-6-ynal
CID 134533833
3,7-Dimethyloctanal;3,7-dimethyloctan-1-ol
CID 170161941
2-Butyloctanal;2-butyloctan-1-ol
CID 170162653

Frequently Asked Questions

What is the IUPAC name of (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal?
The IUPAC name of (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal (CID 44517964) is (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal.
What is the SMILES notation for (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal?
The canonical SMILES for (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal is CC(C)[Si](C#C[C@H](CC=O)CCCCCCCCCO)(C(C)C)C(C)C.
What is the InChIKey of (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal?
The InChIKey is HJOSUTSILBAUMG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-20(2)26(21(3)4,22(5)6)19-16-23(15-18-25)14-12-10-8-7-9-11-13-17-24/h18,20-24H,7-15,17H2,1-6H3/t23-/m0/s1.
What are the key properties of (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal?
(3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal has a molecular weight of 380.69 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-12-hydroxy-3-[2-tri(propan-2-yl)silylethynyl]dodecanal is sourced from PubChem (CID 44517964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).