(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid

C16H31IO3Si — CID 174144540

IUPAC(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
SMILESCC(C)[Si](O[C@H](/C=C/I)CCCC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C16H31IO3Si/c1-12(2)21(13(3)4,14(5)6)20-15(10-11-17)8-7-9-16(18)19/h10-15H,7-9H2,1-6H3,(H,18,19)/b11-10+/t15-/m0/s1
InChIKeyUCHQAULJWXVPBL-NKSUMMKUSA-N
MW426.41 g/mol
LogP5.75
Rot. Bonds10

About (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid

(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid (PubChem CID 174144540) has the molecular formula C16H31IO3Si and a molecular weight of 426.41 g/mol. Its IUPAC name is (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
PubChem CID174144540
Molecular FormulaC16H31IO3Si
Molecular Weight426.41 g/mol
Exact Mass426.11
IUPAC Name(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
SMILESCC(C)[Si](O[C@H](/C=C/I)CCCC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C16H31IO3Si/c1-12(2)21(13(3)4,14(5)6)20-15(10-11-17)8-7-9-16(18)19/h10-15H,7-9H2,1-6H3,(H,18,19)/b11-10+/t15-/m0/s1
InChIKeyUCHQAULJWXVPBL-NKSUMMKUSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.75
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,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The IUPAC name of (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid (CID 174144540) is (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid.
What is the SMILES notation for (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The canonical SMILES for (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid is CC(C)[Si](O[C@H](/C=C/I)CCCC(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The InChIKey is UCHQAULJWXVPBL-NKSUMMKUSA-N. The full InChI is InChI=1S/C16H31IO3Si/c1-12(2)21(13(3)4,14(5)6)20-15(10-11-17)8-7-9-16(18)19/h10-15H,7-9H2,1-6H3,(H,18,19)/b11-10+/t15-/m0/s1.
What are the key properties of (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid has a molecular weight of 426.41 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid is sourced from PubChem (CID 174144540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).