CID 58710106

C17H22NO2 — CID 58710106

IUPAC—
SMILESCc1cc(C)n(C)c(=O)c1C(=O)/C=C/C1[CH]CCCC1
InChIInChI=1S/C17H22NO2/c1-12-11-13(2)18(3)17(20)16(12)15(19)10-9-14-7-5-4-6-8-14/h7,9-11,14H,4-6,8H2,1-3H3/b10-9+
InChIKeyKVKLYMYSZHNKGM-MDZDMXLPSA-N
MW272.37 g/mol
LogP3.14
Rot. Bonds3

About CID 58710106

CID 58710106 (PubChem CID 58710106) has the molecular formula C17H22NO2 and a molecular weight of 272.37 g/mol.

Molecular Properties

Compound NameCID 58710106
PubChem CID58710106
Molecular FormulaC17H22NO2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name—
SMILESCc1cc(C)n(C)c(=O)c1C(=O)/C=C/C1[CH]CCCC1
InChIInChI=1S/C17H22NO2/c1-12-11-13(2)18(3)17(20)16(12)15(19)10-9-14-7-5-4-6-8-14/h7,9-11,14H,4-6,8H2,1-3H3/b10-9+
InChIKeyKVKLYMYSZHNKGM-MDZDMXLPSA-N
XLogP3.14
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 58710106?
The IUPAC name of CID 58710106 (CID 58710106) is not available.
What is the SMILES notation for CID 58710106?
The canonical SMILES for CID 58710106 is Cc1cc(C)n(C)c(=O)c1C(=O)/C=C/C1[CH]CCCC1.
What is the InChIKey of CID 58710106?
The InChIKey is KVKLYMYSZHNKGM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22NO2/c1-12-11-13(2)18(3)17(20)16(12)15(19)10-9-14-7-5-4-6-8-14/h7,9-11,14H,4-6,8H2,1-3H3/b10-9+.
What are the key properties of CID 58710106?
CID 58710106 has a molecular weight of 272.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58710106 is sourced from PubChem (CID 58710106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).