acetic acid;N-prop-2-enylprop-2-en-1-amine

C10H19NO4 — CID 175051370

IUPACacetic acid;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CC(=O)O.CC(=O)O
InChIInChI=1S/C6H11N.2C2H4O2/c1-3-5-7-6-4-2;2*1-2(3)4/h3-4,7H,1-2,5-6H2;2*1H3,(H,3,4)
InChIKeyXTMOZPFFWGTUBU-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.13
Rot. Bonds4

About acetic acid;N-prop-2-enylprop-2-en-1-amine

acetic acid;N-prop-2-enylprop-2-en-1-amine (PubChem CID 175051370) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is acetic acid;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Nameacetic acid;N-prop-2-enylprop-2-en-1-amine
PubChem CID175051370
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nameacetic acid;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CC(=O)O.CC(=O)O
InChIInChI=1S/C6H11N.2C2H4O2/c1-3-5-7-6-4-2;2*1-2(3)4/h3-4,7H,1-2,5-6H2;2*1H3,(H,3,4)
InChIKeyXTMOZPFFWGTUBU-UHFFFAOYSA-N
XLogP1.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of acetic acid;N-prop-2-enylprop-2-en-1-amine (CID 175051370) is acetic acid;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for acetic acid;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for acetic acid;N-prop-2-enylprop-2-en-1-amine is C=CCNCC=C.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is XTMOZPFFWGTUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.2C2H4O2/c1-3-5-7-6-4-2;2*1-2(3)4/h3-4,7H,1-2,5-6H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;N-prop-2-enylprop-2-en-1-amine?
acetic acid;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 217.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 175051370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).