CID 139244332

C11H18NO3 — CID 139244332

IUPAC—
SMILESCC1(C)C=C(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/h6H,5,7H2,1-4H3,(H,13,14)
InChIKeyKZSYLNSPMNZEOH-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.00
Rot. Bonds2

About CID 139244332

CID 139244332 (PubChem CID 139244332) has the molecular formula C11H18NO3 and a molecular weight of 212.27 g/mol.

Molecular Properties

Compound NameCID 139244332
PubChem CID139244332
Molecular FormulaC11H18NO3
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name—
SMILESCC1(C)C=C(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/h6H,5,7H2,1-4H3,(H,13,14)
InChIKeyKZSYLNSPMNZEOH-UHFFFAOYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139244332?
The IUPAC name of CID 139244332 (CID 139244332) is not available.
What is the SMILES notation for CID 139244332?
The canonical SMILES for CID 139244332 is CC1(C)C=C(CC(=O)O)CC(C)(C)N1[O].
What is the InChIKey of CID 139244332?
The InChIKey is KZSYLNSPMNZEOH-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/h6H,5,7H2,1-4H3,(H,13,14).
What are the key properties of CID 139244332?
CID 139244332 has a molecular weight of 212.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139244332 is sourced from PubChem (CID 139244332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).