3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one

C17H21NO5 — CID 162894428

IUPAC3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one
SMILESC=C(C)[C@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OO
InChIInChI=1S/C17H21NO5/c1-10(2)14(23-20)9-12-16(22-5)11-7-6-8-13(21-4)15(11)18(3)17(12)19/h6-8,14,20H,1,9H2,2-5H3/t14-/m0/s1
InChIKeyDTDDJPVYHAKRRW-AWEZNQCLSA-N
MW319.36 g/mol
LogP2.53
Rot. Bonds6

About 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one

3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one (PubChem CID 162894428) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one
PubChem CID162894428
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one
SMILESC=C(C)[C@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OO
InChIInChI=1S/C17H21NO5/c1-10(2)14(23-20)9-12-16(22-5)11-7-6-8-13(21-4)15(11)18(3)17(12)19/h6-8,14,20H,1,9H2,2-5H3/t14-/m0/s1
InChIKeyDTDDJPVYHAKRRW-AWEZNQCLSA-N
XLogP2.53
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one (CID 162894428) is 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one is C=C(C)[C@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OO.
What is the InChIKey of 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one?
The InChIKey is DTDDJPVYHAKRRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(2)14(23-20)9-12-16(22-5)11-7-6-8-13(21-4)15(11)18(3)17(12)19/h6-8,14,20H,1,9H2,2-5H3/t14-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one?
3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one has a molecular weight of 319.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-4,8-dimethoxy-1-methylquinolin-2-one is sourced from PubChem (CID 162894428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).