CID 171395654

C6H9O — CID 171395654

IUPAC—
SMILESO=C[C]1CCCC1
InChIInChI=1S/C6H9O/c7-5-6-3-1-2-4-6/h5H,1-4H2
InChIKeyDXBLGJAOQZFFNC-UHFFFAOYSA-N
MW97.14 g/mol
LogP1.33
Rot. Bonds1

About CID 171395654

CID 171395654 (PubChem CID 171395654) has the molecular formula C6H9O and a molecular weight of 97.14 g/mol.

Molecular Properties

Compound NameCID 171395654
PubChem CID171395654
Molecular FormulaC6H9O
Molecular Weight97.14 g/mol
Exact Mass97.07
IUPAC Name—
SMILESO=C[C]1CCCC1
InChIInChI=1S/C6H9O/c7-5-6-3-1-2-4-6/h5H,1-4H2
InChIKeyDXBLGJAOQZFFNC-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171395654?
The IUPAC name of CID 171395654 (CID 171395654) is not available.
What is the SMILES notation for CID 171395654?
The canonical SMILES for CID 171395654 is O=C[C]1CCCC1.
What is the InChIKey of CID 171395654?
The InChIKey is DXBLGJAOQZFFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O/c7-5-6-3-1-2-4-6/h5H,1-4H2.
What are the key properties of CID 171395654?
CID 171395654 has a molecular weight of 97.14 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171395654 is sourced from PubChem (CID 171395654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).