(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid

C8H13NO2 — CID 129017871

IUPAC(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid
SMILESCC/C=C\C=C(/CN)C(=O)O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-7(6-9)8(10)11/h3-5H,2,6,9H2,1H3,(H,10,11)/b4-3-,7-5+
InChIKeyITHVEOZNYITOOQ-QVXLNCAUSA-N
MW155.20 g/mol
LogP0.92
Rot. Bonds4

About (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid

(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid (PubChem CID 129017871) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid
PubChem CID129017871
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid
SMILESCC/C=C\C=C(/CN)C(=O)O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-7(6-9)8(10)11/h3-5H,2,6,9H2,1H3,(H,10,11)/b4-3-,7-5+
InChIKeyITHVEOZNYITOOQ-QVXLNCAUSA-N
XLogP0.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid (CID 129017871) is (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid is CC/C=C\C=C(/CN)C(=O)O.
What is the InChIKey of (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid?
The InChIKey is ITHVEOZNYITOOQ-QVXLNCAUSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-5-7(6-9)8(10)11/h3-5H,2,6,9H2,1H3,(H,10,11)/b4-3-,7-5+.
What are the key properties of (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid?
(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid has a molecular weight of 155.20 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 129017871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).