(2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid

C10H13NO2 — CID 142241419

IUPAC(2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid
SMILESC=C/C=C(C(=O)O)\C(N)=C/C=C\C
InChIInChI=1S/C10H13NO2/c1-3-5-7-9(11)8(6-4-2)10(12)13/h3-7H,2,11H2,1H3,(H,12,13)/b5-3-,8-6+,9-7+
InChIKeyWSLJUGXGPMQTBH-JKNUXMOISA-N
MW179.22 g/mol
LogP1.60
Rot. Bonds4

About (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid

(2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid (PubChem CID 142241419) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid
PubChem CID142241419
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid
SMILESC=C/C=C(C(=O)O)\C(N)=C/C=C\C
InChIInChI=1S/C10H13NO2/c1-3-5-7-9(11)8(6-4-2)10(12)13/h3-7H,2,11H2,1H3,(H,12,13)/b5-3-,8-6+,9-7+
InChIKeyWSLJUGXGPMQTBH-JKNUXMOISA-N
XLogP1.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.60
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,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid?
The IUPAC name of (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid (CID 142241419) is (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid.
What is the SMILES notation for (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid?
The canonical SMILES for (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid is C=C/C=C(C(=O)O)\C(N)=C/C=C\C.
What is the InChIKey of (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid?
The InChIKey is WSLJUGXGPMQTBH-JKNUXMOISA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-5-7-9(11)8(6-4-2)10(12)13/h3-7H,2,11H2,1H3,(H,12,13)/b5-3-,8-6+,9-7+.
What are the key properties of (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid?
(2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z)-3-amino-2-prop-2-enylidenehepta-3,5-dienoic acid is sourced from PubChem (CID 142241419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).