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

C16H31IO3Si — CID 174144541

IUPAC(E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
SMILESCC(C)[Si](OC(/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+
InChIKeyUCHQAULJWXVPBL-ZHACJKMWSA-N
MW426.41 g/mol
LogP5.75
Rot. Bonds10

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

(E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid (PubChem CID 174144541) has the molecular formula C16H31IO3Si and a molecular weight of 426.41 g/mol. Its IUPAC name is (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
PubChem CID174144541
Molecular FormulaC16H31IO3Si
Molecular Weight426.41 g/mol
Exact Mass426.11
IUPAC Name(E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
SMILESCC(C)[Si](OC(/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+
InChIKeyUCHQAULJWXVPBL-ZHACJKMWSA-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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Related Compounds

[(2R)-5-hydroxypentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552943
tert-butyl-[(E)-1-iodo-7,7-dimethyloct-1-en-3-yl]oxy-dimethylsilane
CID 22768571
5-chlorohexanoic acid
CID 18541668
5-acetyl-6-oxoheptanoic acid
CID 21079454
[(7E,10E)-hexadeca-7,10-dien-6-yl]oxy-tri(propan-2-yl)silane
CID 10927345
2-[(E)-but-1-enyl]hexanedioic acid
CID 18980848
(5R)-5-acetyloxyhexanoic acid
CID 87649956
ethane-1,1-diol;hexanedioic acid
CID 160553867
(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid
CID 174052210
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
hexanedioic acid;hexane-2,5-diol
CID 160536258
5-methylhexanoic acid;4-methylpentan-1-ol
CID 87646285

Frequently Asked Questions

What is the IUPAC name of (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The IUPAC name of (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid (CID 174144541) is (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The canonical SMILES for (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid is CC(C)[Si](OC(/C=C/I)CCCC(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The InChIKey is UCHQAULJWXVPBL-ZHACJKMWSA-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+.
What are the key properties of (E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid?
(E)-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)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid is sourced from PubChem (CID 174144541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).