oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol

C17H25NO6 — CID 21479415

IUPACoxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
SMILESCCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-2-3-4-9-16-11-14-8-6-12-5-7-13(17)10-15(12)18-14;3-1(4)2(5)6/h5,7,10,14,16-17H,2-4,6,8-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyMXDGGXFYRPIYDO-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.02
Rot. Bonds6

About oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol

oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 21479415) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Nameoxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID21479415
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nameoxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
SMILESCCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-2-3-4-9-16-11-14-8-6-12-5-7-13(17)10-15(12)18-14;3-1(4)2(5)6/h5,7,10,14,16-17H,2-4,6,8-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyMXDGGXFYRPIYDO-UHFFFAOYSA-N
XLogP2.02
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol (CID 21479415) is oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol is CCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is MXDGGXFYRPIYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H2O4/c1-2-3-4-9-16-11-14-8-6-12-5-7-13(17)10-15(12)18-14;3-1(4)2(5)6/h5,7,10,14,16-17H,2-4,6,8-9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol?
oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 339.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 21479415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).