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

C9H13NO2 — CID 126576273

IUPAC(2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid
SMILESC/C=C\C=C(N)/C(=C\C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-5-6-8(10)7(4-2)9(11)12/h3-6H,10H2,1-2H3,(H,11,12)/b5-3-,7-4+,8-6+
InChIKeyHSVMVNJXJUIQAS-MCEUHYDUSA-N
MW167.21 g/mol
LogP1.44
Rot. Bonds3

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

(2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid (PubChem CID 126576273) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid
PubChem CID126576273
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid
SMILESC/C=C\C=C(N)/C(=C\C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-5-6-8(10)7(4-2)9(11)12/h3-6H,10H2,1-2H3,(H,11,12)/b5-3-,7-4+,8-6+
InChIKeyHSVMVNJXJUIQAS-MCEUHYDUSA-N
XLogP1.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.44
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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Related Compounds

6-Amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 90326916
(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
CID 118190049
6-Amino-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 118190062
(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
CID 135190409
6-Amino-3-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 139418711
6-Amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 139418715
(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid
CID 145186640
7-Amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 156547400
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
CID 163922780
6-Amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid
CID 20512354
3-Amino-2-methylbenzene-4-ide-1-carboxylic acid;yttrium
CID 58165875
4-Aminobenzene-5-ide-1-carboxylic acid;yttrium
CID 58305613

Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid?
The IUPAC name of (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid (CID 126576273) is (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid.
What is the SMILES notation for (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid?
The canonical SMILES for (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid is C/C=C\C=C(N)/C(=C\C)C(=O)O.
What is the InChIKey of (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid?
The InChIKey is HSVMVNJXJUIQAS-MCEUHYDUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-6-8(10)7(4-2)9(11)12/h3-6H,10H2,1-2H3,(H,11,12)/b5-3-,7-4+,8-6+.
What are the key properties of (2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid?
(2E,3E,5Z)-3-amino-2-ethylidenehepta-3,5-dienoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.44, 3 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-ethylidenehepta-3,5-dienoic acid is sourced from PubChem (CID 126576273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).