2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid

C14H25NO4 — CID 119215184

IUPAC2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid
SMILESCCCC(C)CC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C14H25NO4/c1-3-4-11(2)9-12(16)15-14(10-13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFAFLWJYGFQRWRY-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.95
Rot. Bonds7

About 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid

2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid (PubChem CID 119215184) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid
PubChem CID119215184
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid
SMILESCCCC(C)CC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C14H25NO4/c1-3-4-11(2)9-12(16)15-14(10-13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFAFLWJYGFQRWRY-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-methylpentanoylamino)cyclopentyl]acetic acid
CID 114873756
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid
CID 119214680
2-[1-[(4-amino-3-methylbutanoyl)amino]cyclohexyl]acetic acid
CID 81080778
3-amino-N-[4-(hydroxymethyl)oxan-4-yl]hexanamide
CID 114170265
N-[1-(aminomethyl)cyclopentyl]-3-methylhexanamide
CID 119566665
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
N-[4-(chloromethyl)oxan-4-yl]-3-methylbutanamide
CID 106300477
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid
CID 119215249
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
2-[4-[(4-propan-2-ylcyclohexanecarbonyl)amino]oxan-4-yl]acetic acid
CID 120521419

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid (CID 119215184) is 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid is CCCC(C)CC(=O)NC1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid?
The InChIKey is FAFLWJYGFQRWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-4-11(2)9-12(16)15-14(10-13(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 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid?
2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid has a molecular weight of 271.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid is sourced from PubChem (CID 119215184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).