CID 158609547

C9H16InO3 — CID 158609547

IUPAC—
SMILESCCCC(=O)C=C(O[InH])C(C)OC
InChIInChI=1S/C9H16O3.In.H/c1-4-5-8(10)6-9(11)7(2)12-3;;/h6-7,11H,4-5H2,1-3H3;;/q;+1;/p-1
InChIKeyKKQZSNUYVFVRNQ-UHFFFAOYSA-M
MW287.04 g/mol
LogP1.11
Rot. Bonds6

About CID 158609547

CID 158609547 (PubChem CID 158609547) has the molecular formula C9H16InO3 and a molecular weight of 287.04 g/mol.

Molecular Properties

Compound NameCID 158609547
PubChem CID158609547
Molecular FormulaC9H16InO3
Molecular Weight287.04 g/mol
Exact Mass287.01
IUPAC Name—
SMILESCCCC(=O)C=C(O[InH])C(C)OC
InChIInChI=1S/C9H16O3.In.H/c1-4-5-8(10)6-9(11)7(2)12-3;;/h6-7,11H,4-5H2,1-3H3;;/q;+1;/p-1
InChIKeyKKQZSNUYVFVRNQ-UHFFFAOYSA-M
XLogP1.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 51.11
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'}

Analyze CID 158609547 with MolForge

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

Launch Full Analysis

Related Compounds

CID 158609551
CID 158609551
(5Z)-6-propan-2-ylocta-5,7-dien-4-one
CID 177048553
(Z)-1-[[(Z)-3-oxohex-1-enyl]amino]hex-1-en-3-one
CID 131852545
methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate
CID 135083739
dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate
CID 135072895
CID 156594935
CID 156594935
(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one
CID 139990275
dipotassium;(Z)-5-oxido-3-oxooct-4-enoate
CID 102152925
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
2-methoxy-6-methylheptan-3-one
CID 79617250
methyl 10,15-dioxooctadeca-11,13-dienoate
CID 71343776
3-methoxy-6-methylhept-2-enoic acid
CID 57199859

Frequently Asked Questions

What is the IUPAC name of CID 158609547?
The IUPAC name of CID 158609547 (CID 158609547) is not available.
What is the SMILES notation for CID 158609547?
The canonical SMILES for CID 158609547 is CCCC(=O)C=C(O[InH])C(C)OC.
What is the InChIKey of CID 158609547?
The InChIKey is KKQZSNUYVFVRNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O3.In.H/c1-4-5-8(10)6-9(11)7(2)12-3;;/h6-7,11H,4-5H2,1-3H3;;/q;+1;/p-1.
What are the key properties of CID 158609547?
CID 158609547 has a molecular weight of 287.04 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158609547 is sourced from PubChem (CID 158609547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).