2-(4-aminobutyl)hex-4-ynoic acid

C10H17NO2 — CID 104681385

IUPAC2-(4-aminobutyl)hex-4-ynoic acid
SMILESCC#CCC(CCCCN)C(=O)O
InChIInChI=1S/C10H17NO2/c1-2-3-6-9(10(12)13)7-4-5-8-11/h9H,4-8,11H2,1H3,(H,12,13)
InChIKeyKLVIKAFUSOYJMR-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.23
Rot. Bonds6

About 2-(4-aminobutyl)hex-4-ynoic acid

2-(4-aminobutyl)hex-4-ynoic acid (PubChem CID 104681385) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(4-aminobutyl)hex-4-ynoic acid.

Molecular Properties

Compound Name2-(4-aminobutyl)hex-4-ynoic acid
PubChem CID104681385
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(4-aminobutyl)hex-4-ynoic acid
SMILESCC#CCC(CCCCN)C(=O)O
InChIInChI=1S/C10H17NO2/c1-2-3-6-9(10(12)13)7-4-5-8-11/h9H,4-8,11H2,1H3,(H,12,13)
InChIKeyKLVIKAFUSOYJMR-UHFFFAOYSA-N
XLogP1.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-ethylhexanoic acid;azane
CID 88821488
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799
5-amino-2-(4-aminobutyl)-4-oxohexanoic acid
CID 158959458
7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
CID 66563347
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
(2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid
CID 154083989
2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid
CID 114497718
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
6-amino-2-[3-(2-methoxyethoxy)propyl]hexanoic acid
CID 103416672
2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)hex-4-ynoic acid?
The IUPAC name of 2-(4-aminobutyl)hex-4-ynoic acid (CID 104681385) is 2-(4-aminobutyl)hex-4-ynoic acid.
What is the SMILES notation for 2-(4-aminobutyl)hex-4-ynoic acid?
The canonical SMILES for 2-(4-aminobutyl)hex-4-ynoic acid is CC#CCC(CCCCN)C(=O)O.
What is the InChIKey of 2-(4-aminobutyl)hex-4-ynoic acid?
The InChIKey is KLVIKAFUSOYJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-6-9(10(12)13)7-4-5-8-11/h9H,4-8,11H2,1H3,(H,12,13).
What are the key properties of 2-(4-aminobutyl)hex-4-ynoic acid?
2-(4-aminobutyl)hex-4-ynoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)hex-4-ynoic acid is sourced from PubChem (CID 104681385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).