(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate

C20H27NO3 — CID 178024760

IUPAC(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
SMILESCCCCCCCc1c(C)nc2ccccc2c1OCOC(C)=O
InChIInChI=1S/C20H27NO3/c1-4-5-6-7-8-11-17-15(2)21-19-13-10-9-12-18(19)20(17)24-14-23-16(3)22/h9-10,12-13H,4-8,11,14H2,1-3H3
InChIKeyBAPXNSOWNBEULU-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.96
Rot. Bonds9

About (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate

(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate (PubChem CID 178024760) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate.

Molecular Properties

Compound Name(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
PubChem CID178024760
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
SMILESCCCCCCCc1c(C)nc2ccccc2c1OCOC(C)=O
InChIInChI=1S/C20H27NO3/c1-4-5-6-7-8-11-17-15(2)21-19-13-10-9-12-18(19)20(17)24-14-23-16(3)22/h9-10,12-13H,4-8,11,14H2,1-3H3
InChIKeyBAPXNSOWNBEULU-UHFFFAOYSA-N
XLogP4.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate
CID 70884276
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate
CID 15007050
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
9-butylacridine
CID 606127
3-amino-2-heptylquinazolin-4-one
CID 154013236
benzyl acetate;dodecane
CID 138609592
4-hexyl-2-methylquinoline
CID 12861362
methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
CID 110432495
4-chloro-2,3-didecylquinoline
CID 141080010

Frequently Asked Questions

What is the IUPAC name of (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate?
The IUPAC name of (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate (CID 178024760) is (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate.
What is the SMILES notation for (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate?
The canonical SMILES for (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate is CCCCCCCc1c(C)nc2ccccc2c1OCOC(C)=O.
What is the InChIKey of (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate?
The InChIKey is BAPXNSOWNBEULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-5-6-7-8-11-17-15(2)21-19-13-10-9-12-18(19)20(17)24-14-23-16(3)22/h9-10,12-13H,4-8,11,14H2,1-3H3.
What are the key properties of (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate?
(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate has a molecular weight of 329.44 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate is sourced from PubChem (CID 178024760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).