buta-1,3-diene;2-(diethylamino)acetic acid

C10H19NO2 — CID 87268914

IUPACbuta-1,3-diene;2-(diethylamino)acetic acid
SMILESC=CC=C.CCN(CC)CC(=O)O
InChIInChI=1S/C6H13NO2.C4H6/c1-3-7(4-2)5-6(8)9;1-3-4-2/h3-5H2,1-2H3,(H,8,9);3-4H,1-2H2
InChIKeyBWAZMRSTYNMNQN-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.77
Rot. Bonds5

About buta-1,3-diene;2-(diethylamino)acetic acid

buta-1,3-diene;2-(diethylamino)acetic acid (PubChem CID 87268914) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is buta-1,3-diene;2-(diethylamino)acetic acid.

Molecular Properties

Compound Namebuta-1,3-diene;2-(diethylamino)acetic acid
PubChem CID87268914
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namebuta-1,3-diene;2-(diethylamino)acetic acid
SMILESC=CC=C.CCN(CC)CC(=O)O
InChIInChI=1S/C6H13NO2.C4H6/c1-3-7(4-2)5-6(8)9;1-3-4-2/h3-5H2,1-2H3,(H,8,9);3-4H,1-2H2
InChIKeyBWAZMRSTYNMNQN-UHFFFAOYSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-(diethylamino)acetic acid?
The IUPAC name of buta-1,3-diene;2-(diethylamino)acetic acid (CID 87268914) is buta-1,3-diene;2-(diethylamino)acetic acid.
What is the SMILES notation for buta-1,3-diene;2-(diethylamino)acetic acid?
The canonical SMILES for buta-1,3-diene;2-(diethylamino)acetic acid is C=CC=C.CCN(CC)CC(=O)O.
What is the InChIKey of buta-1,3-diene;2-(diethylamino)acetic acid?
The InChIKey is BWAZMRSTYNMNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C4H6/c1-3-7(4-2)5-6(8)9;1-3-4-2/h3-5H2,1-2H3,(H,8,9);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-(diethylamino)acetic acid?
buta-1,3-diene;2-(diethylamino)acetic acid has a molecular weight of 185.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-(diethylamino)acetic acid is sourced from PubChem (CID 87268914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).