6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid

C13H25NO3 — CID 104681592

IUPAC6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid
SMILESNCCCCC(CCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H25NO3/c14-9-2-1-5-11(13(15)16)6-3-7-12-8-4-10-17-12/h11-12H,1-10,14H2,(H,15,16)
InChIKeyKAPFYXMKWYVRPQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.17
Rot. Bonds9

About 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid

6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid (PubChem CID 104681592) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid
PubChem CID104681592
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid
SMILESNCCCCC(CCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H25NO3/c14-9-2-1-5-11(13(15)16)6-3-7-12-8-4-10-17-12/h11-12H,1-10,14H2,(H,15,16)
InChIKeyKAPFYXMKWYVRPQ-UHFFFAOYSA-N
XLogP2.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[2-(oxolan-2-yl)ethyl]hexanoic acid
CID 104681591
2-(2-aminoethyl)-5-(oxolan-2-yl)pentanoic acid
CID 104681070
(2S)-2-amino-5-(oxolan-2-yl)pentanoic acid
CID 106702722
2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
CID 81007927
2-ethyl-4-(oxolan-2-yl)butanoic acid
CID 65161630
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
3-methyl-6-(oxolan-2-yl)hexan-1-amine
CID 81013220
4-methyl-2-[2-(oxolan-2-yl)ethyl]pentanoic acid
CID 65162425
5-[4-[2-(oxolan-2-yl)ethyl]piperazin-1-yl]pentan-1-amine
CID 65158754
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
5-(oxolan-2-yl)pentanamide
CID 67128385
3-[2-(oxolan-2-yl)ethylsulfanyl]propan-1-amine
CID 66218560

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid?
The IUPAC name of 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid (CID 104681592) is 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid is NCCCCC(CCCC1CCCO1)C(=O)O.
What is the InChIKey of 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid?
The InChIKey is KAPFYXMKWYVRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c14-9-2-1-5-11(13(15)16)6-3-7-12-8-4-10-17-12/h11-12H,1-10,14H2,(H,15,16).
What are the key properties of 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid?
6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid is sourced from PubChem (CID 104681592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).