7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one

C27H39NO4 — CID 139718091

IUPAC7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
SMILESCCCCOc1ccc2c(OC/C=C(\C)CCC=C(C)C)c(O)c(=O)n(CCCC)c2c1
InChIInChI=1S/C27H39NO4/c1-6-8-16-28-24-19-22(31-17-9-7-2)13-14-23(24)26(25(29)27(28)30)32-18-15-21(5)12-10-11-20(3)4/h11,13-15,19,29H,6-10,12,16-18H2,1-5H3/b21-15+
InChIKeyGJJQNDPCDKGCKQ-RCCKNPSSSA-N
MW441.61 g/mol
LogP6.76
Rot. Bonds13

About 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one

7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one (PubChem CID 139718091) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one.

Molecular Properties

Compound Name7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
PubChem CID139718091
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
SMILESCCCCOc1ccc2c(OC/C=C(\C)CCC=C(C)C)c(O)c(=O)n(CCCC)c2c1
InChIInChI=1S/C27H39NO4/c1-6-8-16-28-24-19-22(31-17-9-7-2)13-14-23(24)26(25(29)27(28)30)32-18-15-21(5)12-10-11-20(3)4/h11,13-15,19,29H,6-10,12,16-18H2,1-5H3/b21-15+
InChIKeyGJJQNDPCDKGCKQ-RCCKNPSSSA-N
XLogP6.76
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
CID 139718552
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
CID 139717203
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-1-methylquinolin-2-one
CID 139718525
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
7-amino-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-hydroxyquinolin-2-one
CID 23300129
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
CID 139717920
7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
CID 139716929
4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54549871
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one?
The IUPAC name of 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one (CID 139718091) is 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one.
What is the SMILES notation for 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one?
The canonical SMILES for 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one is CCCCOc1ccc2c(OC/C=C(\C)CCC=C(C)C)c(O)c(=O)n(CCCC)c2c1.
What is the InChIKey of 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one?
The InChIKey is GJJQNDPCDKGCKQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H39NO4/c1-6-8-16-28-24-19-22(31-17-9-7-2)13-14-23(24)26(25(29)27(28)30)32-18-15-21(5)12-10-11-20(3)4/h11,13-15,19,29H,6-10,12,16-18H2,1-5H3/b21-15+.
What are the key properties of 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one?
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one has a molecular weight of 441.61 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one is sourced from PubChem (CID 139718091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).