4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid

C14H25NO4 — CID 120542139

IUPAC4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
SMILESCCCC(C)CC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H25NO4/c1-3-4-11(2)9-12(16)15-10-14(13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXGBWNLFZGJMXHJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.81
Rot. Bonds7

About 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid

4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120542139) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
PubChem CID120542139
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
SMILESCCCC(C)CC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H25NO4/c1-3-4-11(2)9-12(16)15-10-14(13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXGBWNLFZGJMXHJ-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
1-[(3-methylpentanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114873836
(3R)-3-methyl-N-[(4-piperidin-1-yloxan-4-yl)methyl]hexanamide
CID 95621514
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542809
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid
CID 119215184
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120690092
1-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442615
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid (CID 120542139) is 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid is CCCC(C)CC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is XGBWNLFZGJMXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-4-11(2)9-12(16)15-10-14(13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid?
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).