iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate

C7H10ClIO3 — CID 144970267

IUPACiodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate
SMILESO=C(C[C@H](O)/C=C/CCCl)OI
InChIInChI=1S/C7H10ClIO3/c8-4-2-1-3-6(10)5-7(11)12-9/h1,3,6,10H,2,4-5H2/b3-1+/t6-/m1/s1
InChIKeyWCOHYDNSSHDDQK-OFRQFNDLSA-N
MW304.51 g/mol
LogP1.82
Rot. Bonds5

About iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate

iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate (PubChem CID 144970267) has the molecular formula C7H10ClIO3 and a molecular weight of 304.51 g/mol. Its IUPAC name is iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate.

Molecular Properties

Compound Nameiodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate
PubChem CID144970267
Molecular FormulaC7H10ClIO3
Molecular Weight304.51 g/mol
Exact Mass303.94
IUPAC Nameiodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate
SMILESO=C(C[C@H](O)/C=C/CCCl)OI
InChIInChI=1S/C7H10ClIO3/c8-4-2-1-3-6(10)5-7(11)12-9/h1,3,6,10H,2,4-5H2/b3-1+/t6-/m1/s1
InChIKeyWCOHYDNSSHDDQK-OFRQFNDLSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate?
The IUPAC name of iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate (CID 144970267) is iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate.
What is the SMILES notation for iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate?
The canonical SMILES for iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate is O=C(C[C@H](O)/C=C/CCCl)OI.
What is the InChIKey of iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate?
The InChIKey is WCOHYDNSSHDDQK-OFRQFNDLSA-N. The full InChI is InChI=1S/C7H10ClIO3/c8-4-2-1-3-6(10)5-7(11)12-9/h1,3,6,10H,2,4-5H2/b3-1+/t6-/m1/s1.
What are the key properties of iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate?
iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate has a molecular weight of 304.51 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate is sourced from PubChem (CID 144970267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).