CID 158609551

C10H18InO3 — CID 158609551

IUPAC—
SMILESCCOC(C)C(=CC(=O)C(C)C)O[InH]
InChIInChI=1S/C10H18O3.In.H/c1-5-13-8(4)10(12)6-9(11)7(2)3;;/h6-8,12H,5H2,1-4H3;;/q;+1;/p-1
InChIKeyWJJMCAIQOLWUBY-UHFFFAOYSA-M
MW301.07 g/mol
LogP1.35
Rot. Bonds6

About CID 158609551

CID 158609551 (PubChem CID 158609551) has the molecular formula C10H18InO3 and a molecular weight of 301.07 g/mol.

Molecular Properties

Compound NameCID 158609551
PubChem CID158609551
Molecular FormulaC10H18InO3
Molecular Weight301.07 g/mol
Exact Mass301.03
IUPAC Name—
SMILESCCOC(C)C(=CC(=O)C(C)C)O[InH]
InChIInChI=1S/C10H18O3.In.H/c1-5-13-8(4)10(12)6-9(11)7(2)3;;/h6-8,12H,5H2,1-4H3;;/q;+1;/p-1
InChIKeyWJJMCAIQOLWUBY-UHFFFAOYSA-M
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158609551?
The IUPAC name of CID 158609551 (CID 158609551) is not available.
What is the SMILES notation for CID 158609551?
The canonical SMILES for CID 158609551 is CCOC(C)C(=CC(=O)C(C)C)O[InH].
What is the InChIKey of CID 158609551?
The InChIKey is WJJMCAIQOLWUBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O3.In.H/c1-5-13-8(4)10(12)6-9(11)7(2)3;;/h6-8,12H,5H2,1-4H3;;/q;+1;/p-1.
What are the key properties of CID 158609551?
CID 158609551 has a molecular weight of 301.07 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158609551 is sourced from PubChem (CID 158609551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).