pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate

C20H33NO3 — CID 20563394

IUPACpentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate
SMILESCCCCCOC(=O)c1ccccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C20H33NO3/c1-6-7-10-14-24-20(22)18-11-8-9-12-19(18)23-15-13-21(16(2)3)17(4)5/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3
InChIKeyWTULXOVPQKGPHG-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.53
Rot. Bonds11

About pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate

pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate (PubChem CID 20563394) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate.

Molecular Properties

Compound Namepentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate
PubChem CID20563394
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Namepentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate
SMILESCCCCCOC(=O)c1ccccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C20H33NO3/c1-6-7-10-14-24-20(22)18-11-8-9-12-19(18)23-15-13-21(16(2)3)17(4)5/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3
InChIKeyWTULXOVPQKGPHG-UHFFFAOYSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
pentyl 2-propoxybenzoate
CID 70564677
1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-methylpropan-1-one;hydrochloride
CID 138398535
decyl 2-aminooxybenzoate
CID 21423599
dodecyl 2-propanoyloxybenzoate
CID 173224376
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate?
The IUPAC name of pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate (CID 20563394) is pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate.
What is the SMILES notation for pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate?
The canonical SMILES for pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate is CCCCCOC(=O)c1ccccc1OCCN(C(C)C)C(C)C.
What is the InChIKey of pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate?
The InChIKey is WTULXOVPQKGPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-6-7-10-14-24-20(22)18-11-8-9-12-19(18)23-15-13-21(16(2)3)17(4)5/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3.
What are the key properties of pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate?
pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate has a molecular weight of 335.49 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate is sourced from PubChem (CID 20563394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).