CID 164666435

C9H15O3+2 — CID 164666435

IUPAC—
SMILESCO[C+]1[CH]C(OC)[CH+]C(OC)C1
InChIInChI=1S/C9H15O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-5,7-8H,6H2,1-3H3/q+2
InChIKeyYXCGAQKNPQQQQP-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.01
Rot. Bonds3

About CID 164666435

CID 164666435 (PubChem CID 164666435) has the molecular formula C9H15O3+2 and a molecular weight of 171.22 g/mol.

Molecular Properties

Compound NameCID 164666435
PubChem CID164666435
Molecular FormulaC9H15O3+2
Molecular Weight171.22 g/mol
Exact Mass171.10
IUPAC Name—
SMILESCO[C+]1[CH]C(OC)[CH+]C(OC)C1
InChIInChI=1S/C9H15O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-5,7-8H,6H2,1-3H3/q+2
InChIKeyYXCGAQKNPQQQQP-UHFFFAOYSA-N
XLogP1.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164666435?
The IUPAC name of CID 164666435 (CID 164666435) is not available.
What is the SMILES notation for CID 164666435?
The canonical SMILES for CID 164666435 is CO[C+]1[CH]C(OC)[CH+]C(OC)C1.
What is the InChIKey of CID 164666435?
The InChIKey is YXCGAQKNPQQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-5,7-8H,6H2,1-3H3/q+2.
What are the key properties of CID 164666435?
CID 164666435 has a molecular weight of 171.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164666435 is sourced from PubChem (CID 164666435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).