CID 102491516

C5H9O — CID 102491516

IUPAC—
SMILES[CH2]C1(C)OC1C
InChIInChI=1S/C5H9O/c1-4-5(2,3)6-4/h4H,2H2,1,3H3
InChIKeyQZELOKZGSXAWSQ-UHFFFAOYSA-N
MW85.13 g/mol
LogP1.00
Rot. Bonds

About CID 102491516

CID 102491516 (PubChem CID 102491516) has the molecular formula C5H9O and a molecular weight of 85.13 g/mol.

Molecular Properties

Compound NameCID 102491516
PubChem CID102491516
Molecular FormulaC5H9O
Molecular Weight85.13 g/mol
Exact Mass85.07
IUPAC Name—
SMILES[CH2]C1(C)OC1C
InChIInChI=1S/C5H9O/c1-4-5(2,3)6-4/h4H,2H2,1,3H3
InChIKeyQZELOKZGSXAWSQ-UHFFFAOYSA-N
XLogP1.00
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.13
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 102491516?
The IUPAC name of CID 102491516 (CID 102491516) is not available.
What is the SMILES notation for CID 102491516?
The canonical SMILES for CID 102491516 is [CH2]C1(C)OC1C.
What is the InChIKey of CID 102491516?
The InChIKey is QZELOKZGSXAWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O/c1-4-5(2,3)6-4/h4H,2H2,1,3H3.
What are the key properties of CID 102491516?
CID 102491516 has a molecular weight of 85.13 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102491516 is sourced from PubChem (CID 102491516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).