CID 59638460

C9H13O2U- — CID 59638460

IUPAC—
SMILESC=C1C[C@@]2(CC)O[CH-][C@@H]1[C@H]2O.[U]
InChIInChI=1S/C9H13O2.U/c1-3-9-4-6(2)7(5-11-9)8(9)10;/h5,7-8,10H,2-4H2,1H3;/q-1;/t7-,8+,9+;/m0./s1
InChIKeyQYCJMLNGKOVUQO-FZRXOQNUSA-N
MW391.23 g/mol
LogP1.26
Rot. Bonds1

About CID 59638460

CID 59638460 (PubChem CID 59638460) has the molecular formula C9H13O2U- and a molecular weight of 391.23 g/mol.

Molecular Properties

Compound NameCID 59638460
PubChem CID59638460
Molecular FormulaC9H13O2U-
Molecular Weight391.23 g/mol
Exact Mass391.14
IUPAC Name—
SMILESC=C1C[C@@]2(CC)O[CH-][C@@H]1[C@H]2O.[U]
InChIInChI=1S/C9H13O2.U/c1-3-9-4-6(2)7(5-11-9)8(9)10;/h5,7-8,10H,2-4H2,1H3;/q-1;/t7-,8+,9+;/m0./s1
InChIKeyQYCJMLNGKOVUQO-FZRXOQNUSA-N
XLogP1.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59638460?
The IUPAC name of CID 59638460 (CID 59638460) is not available.
What is the SMILES notation for CID 59638460?
The canonical SMILES for CID 59638460 is C=C1C[C@@]2(CC)O[CH-][C@@H]1[C@H]2O.[U].
What is the InChIKey of CID 59638460?
The InChIKey is QYCJMLNGKOVUQO-FZRXOQNUSA-N. The full InChI is InChI=1S/C9H13O2.U/c1-3-9-4-6(2)7(5-11-9)8(9)10;/h5,7-8,10H,2-4H2,1H3;/q-1;/t7-,8+,9+;/m0./s1.
What are the key properties of CID 59638460?
CID 59638460 has a molecular weight of 391.23 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59638460 is sourced from PubChem (CID 59638460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).