2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C19H31NO4 — CID 175924083

IUPAC2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN)=C(C)C1=O
InChIInChI=1S/C19H31NO4/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h4-13,20H2,1-3H3
InChIKeyIZPZTDMMQRRGCN-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.43
Rot. Bonds12

About 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 175924083) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID175924083
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN)=C(C)C1=O
InChIInChI=1S/C19H31NO4/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h4-13,20H2,1-3H3
InChIKeyIZPZTDMMQRRGCN-UHFFFAOYSA-N
XLogP3.43
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 175924083) is 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCN)=C(C)C1=O.
What is the InChIKey of 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IZPZTDMMQRRGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h4-13,20H2,1-3H3.
What are the key properties of 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 337.46 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175924083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).