CID 59934490

C9H12O3 — CID 59934490

IUPAC—
SMILES[CH]C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C9H12O3/c1-6(10)11-5-7-2-3-8-9(4-7)12-8/h1,7-9H,2-5H2
InChIKeyWQGNWOJZXBLXIK-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.81
Rot. Bonds2

About CID 59934490

CID 59934490 (PubChem CID 59934490) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol.

Molecular Properties

Compound NameCID 59934490
PubChem CID59934490
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name—
SMILES[CH]C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C9H12O3/c1-6(10)11-5-7-2-3-8-9(4-7)12-8/h1,7-9H,2-5H2
InChIKeyWQGNWOJZXBLXIK-UHFFFAOYSA-N
XLogP0.81
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59934490?
The IUPAC name of CID 59934490 (CID 59934490) is not available.
What is the SMILES notation for CID 59934490?
The canonical SMILES for CID 59934490 is [CH]C(=O)OCC1CCC2OC2C1.
What is the InChIKey of CID 59934490?
The InChIKey is WQGNWOJZXBLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)11-5-7-2-3-8-9(4-7)12-8/h1,7-9H,2-5H2.
What are the key properties of CID 59934490?
CID 59934490 has a molecular weight of 168.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59934490 is sourced from PubChem (CID 59934490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).