(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid

C31H64O4Si — CID 25140052

IUPAC(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H64O4Si/c1-9-11-13-15-16-17-18-19-20-22-28(35-36(25(3)4,26(5)6)27(7)8)24-30(32)29(31(33)34)23-21-14-12-10-2/h25-30,32H,9-24H2,1-8H3,(H,33,34)/t28-,29-,30-/m0/s1
InChIKeyPNKOWYLTAHJHOP-DTXPUJKBSA-N
MW528.94 g/mol
LogP9.89
Rot. Bonds24

About (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid

(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid (PubChem CID 25140052) has the molecular formula C31H64O4Si and a molecular weight of 528.94 g/mol. Its IUPAC name is (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid.

Molecular Properties

Compound Name(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
PubChem CID25140052
Molecular FormulaC31H64O4Si
Molecular Weight528.94 g/mol
Exact Mass528.46
IUPAC Name(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H64O4Si/c1-9-11-13-15-16-17-18-19-20-22-28(35-36(25(3)4,26(5)6)27(7)8)24-30(32)29(31(33)34)23-21-14-12-10-2/h25-30,32H,9-24H2,1-8H3,(H,33,34)/t28-,29-,30-/m0/s1
InChIKeyPNKOWYLTAHJHOP-DTXPUJKBSA-N
XLogP9.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.94
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
CID 89199768
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
CID 171118956
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-butan-2-ylpentadecanoic acid
CID 87442316
(3R)-3-tri(propan-2-yl)silyloxyhexadecanal
CID 16741866

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid?
The IUPAC name of (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid (CID 25140052) is (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid.
What is the SMILES notation for (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid?
The canonical SMILES for (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid is CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid?
The InChIKey is PNKOWYLTAHJHOP-DTXPUJKBSA-N. The full InChI is InChI=1S/C31H64O4Si/c1-9-11-13-15-16-17-18-19-20-22-28(35-36(25(3)4,26(5)6)27(7)8)24-30(32)29(31(33)34)23-21-14-12-10-2/h25-30,32H,9-24H2,1-8H3,(H,33,34)/t28-,29-,30-/m0/s1.
What are the key properties of (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid?
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid has a molecular weight of 528.94 g/mol, XLogP of 9.89, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid is sourced from PubChem (CID 25140052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).