(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid

C14H28O4Si — CID 87423006

IUPAC(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid
SMILESCC(C)(CO)[C@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O4Si/c1-13(2,3)19(6,7)18-11(8-9-12(16)17)14(4,5)10-15/h8-9,11,15H,10H2,1-7H3,(H,16,17)/b9-8+/t11-/m0/s1
InChIKeyVLHGYBSDTCBRKD-FBOQAHMBSA-N
MW288.46 g/mol
LogP3.04
Rot. Bonds6

About (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid

(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid (PubChem CID 87423006) has the molecular formula C14H28O4Si and a molecular weight of 288.46 g/mol. Its IUPAC name is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid
PubChem CID87423006
Molecular FormulaC14H28O4Si
Molecular Weight288.46 g/mol
Exact Mass288.18
IUPAC Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid
SMILESCC(C)(CO)[C@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O4Si/c1-13(2,3)19(6,7)18-11(8-9-12(16)17)14(4,5)10-15/h8-9,11,15H,10H2,1-7H3,(H,16,17)/b9-8+/t11-/m0/s1
InChIKeyVLHGYBSDTCBRKD-FBOQAHMBSA-N
XLogP3.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 71354514
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-N-methoxy-N,3,3-trimethylbutanamide
CID 11109525
4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 85272131
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 87108753
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
CID 10955754
(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoic acid
CID 87677044
(2R)-2-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 87507546

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid (CID 87423006) is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid is CC(C)(CO)[C@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid?
The InChIKey is VLHGYBSDTCBRKD-FBOQAHMBSA-N. The full InChI is InChI=1S/C14H28O4Si/c1-13(2,3)19(6,7)18-11(8-9-12(16)17)14(4,5)10-15/h8-9,11,15H,10H2,1-7H3,(H,16,17)/b9-8+/t11-/m0/s1.
What are the key properties of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid?
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid has a molecular weight of 288.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 87423006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).