(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid

C16H34O3Si — CID 123871639

IUPAC(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid
SMILESC[C@@H](CCC(C(=O)O)(C(C)(C)C)C(C)(C)C)O[SiH](C)C
InChIInChI=1S/C16H34O3Si/c1-12(19-20(8)9)10-11-16(13(17)18,14(2,3)4)15(5,6)7/h12,20H,10-11H2,1-9H3,(H,17,18)/t12-/m0/s1
InChIKeyBTRJXKXUZRADJH-LBPRGKRZSA-N
MW302.53 g/mol
LogP4.32
Rot. Bonds6

About (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid

(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid (PubChem CID 123871639) has the molecular formula C16H34O3Si and a molecular weight of 302.53 g/mol. Its IUPAC name is (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid.

Molecular Properties

Compound Name(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid
PubChem CID123871639
Molecular FormulaC16H34O3Si
Molecular Weight302.53 g/mol
Exact Mass302.23
IUPAC Name(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid
SMILESC[C@@H](CCC(C(=O)O)(C(C)(C)C)C(C)(C)C)O[SiH](C)C
InChIInChI=1S/C16H34O3Si/c1-12(19-20(8)9)10-11-16(13(17)18,14(2,3)4)15(5,6)7/h12,20H,10-11H2,1-9H3,(H,17,18)/t12-/m0/s1
InChIKeyBTRJXKXUZRADJH-LBPRGKRZSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
2-tert-butyl-2,5,6-trimethylheptanoic acid
CID 123233538
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 159070558
(5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 169306082
2-[4-(1-dimethylsilyloxy-5,5-dimethylhexyl)phenyl]acetic acid
CID 173046450
2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid
CID 87291822
6-ethoxy-2,2-dimethylheptanoic acid
CID 58051177
(1R)-1-dimethylsilyloxy-4,5,5-trimethylhexan-1-ol
CID 173147823
3-dimethylsilyloxy-4,4-dimethylpentan-2-one
CID 173030101
2-(3-hydroxybutan-2-yloxy)-2,3-dimethylbutanoic acid
CID 103377767
2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
CID 114994396
2,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanoic acid
CID 112590814

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid?
The IUPAC name of (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid (CID 123871639) is (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid.
What is the SMILES notation for (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid?
The canonical SMILES for (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid is C[C@@H](CCC(C(=O)O)(C(C)(C)C)C(C)(C)C)O[SiH](C)C.
What is the InChIKey of (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid?
The InChIKey is BTRJXKXUZRADJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H34O3Si/c1-12(19-20(8)9)10-11-16(13(17)18,14(2,3)4)15(5,6)7/h12,20H,10-11H2,1-9H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid?
(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid has a molecular weight of 302.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid is sourced from PubChem (CID 123871639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).