benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate

C21H31NO6 — CID 3760481

IUPACbenzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate
SMILESO=C(CCCCC(=O)N1CCOCCOCCOCC1)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c23-20(22-10-12-25-14-16-27-17-15-26-13-11-22)8-4-5-9-21(24)28-18-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-18H2
InChIKeyBKCVNOSBCSFEGZ-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.18
Rot. Bonds7

About benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate

benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate (PubChem CID 3760481) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate.

Molecular Properties

Compound Namebenzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate
PubChem CID3760481
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Namebenzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate
SMILESO=C(CCCCC(=O)N1CCOCCOCCOCC1)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c23-20(22-10-12-25-14-16-27-17-15-26-13-11-22)8-4-5-9-21(24)28-18-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-18H2
InChIKeyBKCVNOSBCSFEGZ-UHFFFAOYSA-N
XLogP2.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate?
The IUPAC name of benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate (CID 3760481) is benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate.
What is the SMILES notation for benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate?
The canonical SMILES for benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate is O=C(CCCCC(=O)N1CCOCCOCCOCC1)OCc1ccccc1.
What is the InChIKey of benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate?
The InChIKey is BKCVNOSBCSFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c23-20(22-10-12-25-14-16-27-17-15-26-13-11-22)8-4-5-9-21(24)28-18-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-18H2.
What are the key properties of benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate?
benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate has a molecular weight of 393.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-oxo-6-(1,4,7-trioxa-10-azacyclododec-10-yl)hexanoate is sourced from PubChem (CID 3760481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).