CID 46868112

C11H18NO3 — CID 46868112

IUPAC—
SMILESCC1(C)CC(=CC(=O)O)CC(C)(C)N1[O]
InChIInChI=1S/C11H18NO3/c1-10(2)6-8(5-9(13)14)7-11(3,4)12(10)15/h5H,6-7H2,1-4H3,(H,13,14)
InChIKeyDUIBBHQWGBMQNH-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.00
Rot. Bonds1

About CID 46868112

CID 46868112 (PubChem CID 46868112) has the molecular formula C11H18NO3 and a molecular weight of 212.27 g/mol.

Molecular Properties

Compound NameCID 46868112
PubChem CID46868112
Molecular FormulaC11H18NO3
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name—
SMILESCC1(C)CC(=CC(=O)O)CC(C)(C)N1[O]
InChIInChI=1S/C11H18NO3/c1-10(2)6-8(5-9(13)14)7-11(3,4)12(10)15/h5H,6-7H2,1-4H3,(H,13,14)
InChIKeyDUIBBHQWGBMQNH-UHFFFAOYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 46868112?
The IUPAC name of CID 46868112 (CID 46868112) is not available.
What is the SMILES notation for CID 46868112?
The canonical SMILES for CID 46868112 is CC1(C)CC(=CC(=O)O)CC(C)(C)N1[O].
What is the InChIKey of CID 46868112?
The InChIKey is DUIBBHQWGBMQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO3/c1-10(2)6-8(5-9(13)14)7-11(3,4)12(10)15/h5H,6-7H2,1-4H3,(H,13,14).
What are the key properties of CID 46868112?
CID 46868112 has a molecular weight of 212.27 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46868112 is sourced from PubChem (CID 46868112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).