CID 46236276

C19H29NO5 — CID 46236276

IUPAC—
SMILESCCOC(=O)CN1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H29NO5/c1-2-22-17(21)12-20-5-3-18(4-6-20)23-19(25-24-18)15-8-13-7-14(10-15)11-16(19)9-13/h13-16H,2-12H2,1H3
InChIKeyXDPQWFBONYXOGW-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.47
Rot. Bonds3

About CID 46236276

CID 46236276 (PubChem CID 46236276) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol.

Molecular Properties

Compound NameCID 46236276
PubChem CID46236276
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name—
SMILESCCOC(=O)CN1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H29NO5/c1-2-22-17(21)12-20-5-3-18(4-6-20)23-19(25-24-18)15-8-13-7-14(10-15)11-16(19)9-13/h13-16H,2-12H2,1H3
InChIKeyXDPQWFBONYXOGW-UHFFFAOYSA-N
XLogP2.47
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 46236276?
The IUPAC name of CID 46236276 (CID 46236276) is not available.
What is the SMILES notation for CID 46236276?
The canonical SMILES for CID 46236276 is CCOC(=O)CN1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 46236276?
The InChIKey is XDPQWFBONYXOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-2-22-17(21)12-20-5-3-18(4-6-20)23-19(25-24-18)15-8-13-7-14(10-15)11-16(19)9-13/h13-16H,2-12H2,1H3.
What are the key properties of CID 46236276?
CID 46236276 has a molecular weight of 351.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46236276 is sourced from PubChem (CID 46236276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).