CID 165410063

C13H22NO2Y- — CID 165410063

IUPAC—
SMILESC=CC1=C(C=C)O[C-]=C(C)OC1.CC.CN.[Y]
InChIInChI=1S/C10H11O2.C2H6.CH5N.Y/c1-4-9-7-11-8(3)6-12-10(9)5-2;2*1-2;/h4-5H,1-2,7H2,3H3;1-2H3;2H2,1H3;/q-1;;;
InChIKeyVNDVYDNBKALDQK-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.92
Rot. Bonds2

About CID 165410063

CID 165410063 (PubChem CID 165410063) has the molecular formula C13H22NO2Y- and a molecular weight of 313.23 g/mol.

Molecular Properties

Compound NameCID 165410063
PubChem CID165410063
Molecular FormulaC13H22NO2Y-
Molecular Weight313.23 g/mol
Exact Mass313.07
IUPAC Name—
SMILESC=CC1=C(C=C)O[C-]=C(C)OC1.CC.CN.[Y]
InChIInChI=1S/C10H11O2.C2H6.CH5N.Y/c1-4-9-7-11-8(3)6-12-10(9)5-2;2*1-2;/h4-5H,1-2,7H2,3H3;1-2H3;2H2,1H3;/q-1;;;
InChIKeyVNDVYDNBKALDQK-UHFFFAOYSA-N
XLogP2.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 165410063?
The IUPAC name of CID 165410063 (CID 165410063) is not available.
What is the SMILES notation for CID 165410063?
The canonical SMILES for CID 165410063 is C=CC1=C(C=C)O[C-]=C(C)OC1.CC.CN.[Y].
What is the InChIKey of CID 165410063?
The InChIKey is VNDVYDNBKALDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O2.C2H6.CH5N.Y/c1-4-9-7-11-8(3)6-12-10(9)5-2;2*1-2;/h4-5H,1-2,7H2,3H3;1-2H3;2H2,1H3;/q-1;;;.
What are the key properties of CID 165410063?
CID 165410063 has a molecular weight of 313.23 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165410063 is sourced from PubChem (CID 165410063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).