2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid

C15H27NO6 — CID 3095235

IUPAC2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid
SMILESCC(CC(C)C(=O)N1CCOCCOCCOCC1)C(=O)O
InChIInChI=1S/C15H27NO6/c1-12(11-13(2)15(18)19)14(17)16-3-5-20-7-9-22-10-8-21-6-4-16/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyROUJABBPLJRZBQ-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.63
Rot. Bonds4

About 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid

2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid (PubChem CID 3095235) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid
PubChem CID3095235
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid
SMILESCC(CC(C)C(=O)N1CCOCCOCCOCC1)C(=O)O
InChIInChI=1S/C15H27NO6/c1-12(11-13(2)15(18)19)14(17)16-3-5-20-7-9-22-10-8-21-6-4-16/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyROUJABBPLJRZBQ-UHFFFAOYSA-N
XLogP0.63
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
CID 92846824
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 161488087
2,3-dimethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 21025679
2-hydroxy-3-morpholin-4-yl-3-oxopropanoic acid
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[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamic acid
CID 175945134
3-[ethyl-(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-2-methylpropanoic acid
CID 62853315
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708
5-(dipropylamino)-4-hydroxy-2-methyl-1-morpholin-4-ylpentan-1-one
CID 3050000
2-methyl-1-morpholin-4-yl-3-(4-propan-2-ylphenyl)propan-1-one
CID 110674004
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-methyl-3-morpholin-4-ylpropanoic acid;hydrochloride
CID 6603192
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoic acid
CID 43117070

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid?
The IUPAC name of 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid (CID 3095235) is 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid.
What is the SMILES notation for 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid?
The canonical SMILES for 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid is CC(CC(C)C(=O)N1CCOCCOCCOCC1)C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid?
The InChIKey is ROUJABBPLJRZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-12(11-13(2)15(18)19)14(17)16-3-5-20-7-9-22-10-8-21-6-4-16/h12-13H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid?
2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid has a molecular weight of 317.38 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid is sourced from PubChem (CID 3095235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).