(E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid

C14H27IO3Si — CID 66552941

IUPAC(E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid
SMILESCC(C)[Si](O[C@H](/C=C/I)CC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C14H27IO3Si/c1-10(2)19(11(3)4,12(5)6)18-13(7-8-15)9-14(16)17/h7-8,10-13H,9H2,1-6H3,(H,16,17)/b8-7+/t13-/m1/s1
InChIKeyJKILXSGTRALZGG-SBDDDAINSA-N
MW398.36 g/mol
LogP4.97
Rot. Bonds8

About (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid

(E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid (PubChem CID 66552941) has the molecular formula C14H27IO3Si and a molecular weight of 398.36 g/mol. Its IUPAC name is (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid
PubChem CID66552941
Molecular FormulaC14H27IO3Si
Molecular Weight398.36 g/mol
Exact Mass398.08
IUPAC Name(E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid
SMILESCC(C)[Si](O[C@H](/C=C/I)CC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C14H27IO3Si/c1-10(2)19(11(3)4,12(5)6)18-13(7-8-15)9-14(16)17/h7-8,10-13H,9H2,1-6H3,(H,16,17)/b8-7+/t13-/m1/s1
InChIKeyJKILXSGTRALZGG-SBDDDAINSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid?
The IUPAC name of (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid (CID 66552941) is (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid.
What is the SMILES notation for (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid?
The canonical SMILES for (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid is CC(C)[Si](O[C@H](/C=C/I)CC(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid?
The InChIKey is JKILXSGTRALZGG-SBDDDAINSA-N. The full InChI is InChI=1S/C14H27IO3Si/c1-10(2)19(11(3)4,12(5)6)18-13(7-8-15)9-14(16)17/h7-8,10-13H,9H2,1-6H3,(H,16,17)/b8-7+/t13-/m1/s1.
What are the key properties of (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid?
(E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid has a molecular weight of 398.36 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoic acid is sourced from PubChem (CID 66552941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).