CID 139231133

C16H18NO4 — CID 139231133

IUPAC—
SMILESCOC(=O)C1(C(=O)OC)CCN2c3ccccc3[C](C)C21
InChIInChI=1S/C16H18NO4/c1-10-11-6-4-5-7-12(11)17-9-8-16(13(10)17,14(18)20-2)15(19)21-3/h4-7,13H,8-9H2,1-3H3
InChIKeyXHHTYYBZNMSZLI-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.55
Rot. Bonds2

About CID 139231133

CID 139231133 (PubChem CID 139231133) has the molecular formula C16H18NO4 and a molecular weight of 288.32 g/mol.

Molecular Properties

Compound NameCID 139231133
PubChem CID139231133
Molecular FormulaC16H18NO4
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name—
SMILESCOC(=O)C1(C(=O)OC)CCN2c3ccccc3[C](C)C21
InChIInChI=1S/C16H18NO4/c1-10-11-6-4-5-7-12(11)17-9-8-16(13(10)17,14(18)20-2)15(19)21-3/h4-7,13H,8-9H2,1-3H3
InChIKeyXHHTYYBZNMSZLI-UHFFFAOYSA-N
XLogP1.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139231133?
The IUPAC name of CID 139231133 (CID 139231133) is not available.
What is the SMILES notation for CID 139231133?
The canonical SMILES for CID 139231133 is COC(=O)C1(C(=O)OC)CCN2c3ccccc3[C](C)C21.
What is the InChIKey of CID 139231133?
The InChIKey is XHHTYYBZNMSZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO4/c1-10-11-6-4-5-7-12(11)17-9-8-16(13(10)17,14(18)20-2)15(19)21-3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of CID 139231133?
CID 139231133 has a molecular weight of 288.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139231133 is sourced from PubChem (CID 139231133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).