CID 102446746

C13H22NO — CID 102446746

IUPAC—
SMILES[CH2][C@@H]1CN(CC=C)C(=O)[C@H]1CC(C)(C)C
InChIInChI=1S/C13H22NO/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5/h6,10-11H,1-2,7-9H2,3-5H3/t10-,11+/m1/s1
InChIKeyBUHBNKRVNZZNGX-MNOVXSKESA-N
MW208.32 g/mol
LogP2.52
Rot. Bonds3

About CID 102446746

CID 102446746 (PubChem CID 102446746) has the molecular formula C13H22NO and a molecular weight of 208.32 g/mol.

Molecular Properties

Compound NameCID 102446746
PubChem CID102446746
Molecular FormulaC13H22NO
Molecular Weight208.32 g/mol
Exact Mass208.17
IUPAC Name—
SMILES[CH2][C@@H]1CN(CC=C)C(=O)[C@H]1CC(C)(C)C
InChIInChI=1S/C13H22NO/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5/h6,10-11H,1-2,7-9H2,3-5H3/t10-,11+/m1/s1
InChIKeyBUHBNKRVNZZNGX-MNOVXSKESA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102446746?
The IUPAC name of CID 102446746 (CID 102446746) is not available.
What is the SMILES notation for CID 102446746?
The canonical SMILES for CID 102446746 is [CH2][C@@H]1CN(CC=C)C(=O)[C@H]1CC(C)(C)C.
What is the InChIKey of CID 102446746?
The InChIKey is BUHBNKRVNZZNGX-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22NO/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5/h6,10-11H,1-2,7-9H2,3-5H3/t10-,11+/m1/s1.
What are the key properties of CID 102446746?
CID 102446746 has a molecular weight of 208.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102446746 is sourced from PubChem (CID 102446746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).