2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid

C17H34N2O4 — CID 101283957

IUPAC2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
SMILESC=CCCC(O)CN(CCNCC(O)CCCC)C(C)C(=O)O
InChIInChI=1S/C17H34N2O4/c1-4-6-8-15(20)12-18-10-11-19(14(3)17(22)23)13-16(21)9-7-5-2/h5,14-16,18,20-21H,2,4,6-13H2,1,3H3,(H,22,23)
InChIKeyQFHZNFDLUXMBHY-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.23
Rot. Bonds15

About 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid

2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid (PubChem CID 101283957) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
PubChem CID101283957
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Name2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
SMILESC=CCCC(O)CN(CCNCC(O)CCCC)C(C)C(=O)O
InChIInChI=1S/C17H34N2O4/c1-4-6-8-15(20)12-18-10-11-19(14(3)17(22)23)13-16(21)9-7-5-2/h5,14-16,18,20-21H,2,4,6-13H2,1,3H3,(H,22,23)
InChIKeyQFHZNFDLUXMBHY-UHFFFAOYSA-N
XLogP1.23
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982
calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate
CID 101284034
dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285091
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285081
sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
CID 101284083
3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoic acid
CID 101284182
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate
CID 101283988
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
CID 101286107
1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol
CID 162485170
potassium 2-[2-(2-hydroxyhept-6-enylamino)ethylamino]propanoate
CID 101284262

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid?
The IUPAC name of 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid (CID 101283957) is 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid is C=CCCC(O)CN(CCNCC(O)CCCC)C(C)C(=O)O.
What is the InChIKey of 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid?
The InChIKey is QFHZNFDLUXMBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-4-6-8-15(20)12-18-10-11-19(14(3)17(22)23)13-16(21)9-7-5-2/h5,14-16,18,20-21H,2,4,6-13H2,1,3H3,(H,22,23).
What are the key properties of 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid?
2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid has a molecular weight of 330.47 g/mol, XLogP of 1.23, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 101283957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).