buta-1,3-diene;2,6-diaminohexanoic acid

C10H20N2O2 — CID 167473831

IUPACbuta-1,3-diene;2,6-diaminohexanoic acid
SMILESC=CC=C.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C4H6/c7-4-2-1-3-5(8)6(9)10;1-3-4-2/h5H,1-4,7-8H2,(H,9,10);3-4H,1-2H2
InChIKeyOZBHAZYSGZFLNF-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.89
Rot. Bonds6

About buta-1,3-diene;2,6-diaminohexanoic acid

buta-1,3-diene;2,6-diaminohexanoic acid (PubChem CID 167473831) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is buta-1,3-diene;2,6-diaminohexanoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;2,6-diaminohexanoic acid
PubChem CID167473831
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namebuta-1,3-diene;2,6-diaminohexanoic acid
SMILESC=CC=C.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C4H6/c7-4-2-1-3-5(8)6(9)10;1-3-4-2/h5H,1-4,7-8H2,(H,9,10);3-4H,1-2H2
InChIKeyOZBHAZYSGZFLNF-UHFFFAOYSA-N
XLogP0.89
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2,6-diaminohexanoic acid?
The IUPAC name of buta-1,3-diene;2,6-diaminohexanoic acid (CID 167473831) is buta-1,3-diene;2,6-diaminohexanoic acid.
What is the SMILES notation for buta-1,3-diene;2,6-diaminohexanoic acid?
The canonical SMILES for buta-1,3-diene;2,6-diaminohexanoic acid is C=CC=C.NCCCCC(N)C(=O)O.
What is the InChIKey of buta-1,3-diene;2,6-diaminohexanoic acid?
The InChIKey is OZBHAZYSGZFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C4H6/c7-4-2-1-3-5(8)6(9)10;1-3-4-2/h5H,1-4,7-8H2,(H,9,10);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2,6-diaminohexanoic acid?
buta-1,3-diene;2,6-diaminohexanoic acid has a molecular weight of 200.28 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2,6-diaminohexanoic acid is sourced from PubChem (CID 167473831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).