CID 176951009

C15H27NO4 — CID 176951009

IUPAC—
SMILESCC.CC(O)(O)C12CC3(CC3)C(O)(O)N1CCC21CC1
InChIInChI=1S/C13H21NO4.C2H6/c1-9(15,16)12-8-11(4-5-11)13(17,18)14(12)7-6-10(12)2-3-10;1-2/h15-18H,2-8H2,1H3;1-2H3
InChIKeyGXHGHNWLHUZDDB-UHFFFAOYSA-N
MW285.38 g/mol
LogP0.76
Rot. Bonds1

About CID 176951009

CID 176951009 (PubChem CID 176951009) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol.

Molecular Properties

Compound NameCID 176951009
PubChem CID176951009
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name—
SMILESCC.CC(O)(O)C12CC3(CC3)C(O)(O)N1CCC21CC1
InChIInChI=1S/C13H21NO4.C2H6/c1-9(15,16)12-8-11(4-5-11)13(17,18)14(12)7-6-10(12)2-3-10;1-2/h15-18H,2-8H2,1H3;1-2H3
InChIKeyGXHGHNWLHUZDDB-UHFFFAOYSA-N
XLogP0.76
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176951009?
The IUPAC name of CID 176951009 (CID 176951009) is not available.
What is the SMILES notation for CID 176951009?
The canonical SMILES for CID 176951009 is CC.CC(O)(O)C12CC3(CC3)C(O)(O)N1CCC21CC1.
What is the InChIKey of CID 176951009?
The InChIKey is GXHGHNWLHUZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4.C2H6/c1-9(15,16)12-8-11(4-5-11)13(17,18)14(12)7-6-10(12)2-3-10;1-2/h15-18H,2-8H2,1H3;1-2H3.
What are the key properties of CID 176951009?
CID 176951009 has a molecular weight of 285.38 g/mol, XLogP of 0.76, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176951009 is sourced from PubChem (CID 176951009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).