[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate

C21H27NO2 — CID 15007050

IUPAC[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate
SMILESCCCCCCC/C=C/c1nc2ccccc2c(OC(C)=O)c1C
InChIInChI=1S/C21H27NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h10-15H,4-9H2,1-3H3/b14-10+
InChIKeyJYMBDXKPGVARBH-GXDHUFHOSA-N
MW325.45 g/mol
LogP5.84
Rot. Bonds8

About [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate

[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate (PubChem CID 15007050) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate.

Molecular Properties

Compound Name[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate
PubChem CID15007050
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate
SMILESCCCCCCC/C=C/c1nc2ccccc2c(OC(C)=O)c1C
InChIInChI=1S/C21H27NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h10-15H,4-9H2,1-3H3/b14-10+
InChIKeyJYMBDXKPGVARBH-GXDHUFHOSA-N
XLogP5.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid
CID 139882504
(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate
CID 54268259
3-hex-1-enyl-2,4-dimethylquinoline
CID 70124767
(3,4-dimethylquinolin-2-yl) acetate
CID 175492978
1-[2-[(E)-dec-1-enyl]phenyl]ethanone
CID 11108026
11-(4-pentylnaphthalen-1-yl)undec-10-enoic acid
CID 175923096
(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
CID 178024760
phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
CID 91097047
[(E)-octadec-1-enyl]benzene
CID 22722345
1-[(E)-tetradec-1-enyl]naphthalene
CID 101307495

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate?
The IUPAC name of [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate (CID 15007050) is [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate.
What is the SMILES notation for [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate?
The canonical SMILES for [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate is CCCCCCC/C=C/c1nc2ccccc2c(OC(C)=O)c1C.
What is the InChIKey of [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate?
The InChIKey is JYMBDXKPGVARBH-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h10-15H,4-9H2,1-3H3/b14-10+.
What are the key properties of [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate?
[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate has a molecular weight of 325.45 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate is sourced from PubChem (CID 15007050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).