(2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane

C10H17NO2 — CID 142241434

IUPAC(2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane
SMILESC=C/C=C(C(=O)O)\C(N)=C/C.CC
InChIInChI=1S/C8H11NO2.C2H6/c1-3-5-6(8(10)11)7(9)4-2;1-2/h3-5H,1,9H2,2H3,(H,10,11);1-2H3/b6-5+,7-4+;
InChIKeyKVQQMZHPEOQGEL-CSXYFPIISA-N
MW183.25 g/mol
LogP2.07
Rot. Bonds3

About (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane

(2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane (PubChem CID 142241434) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane.

Molecular Properties

Compound Name(2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane
PubChem CID142241434
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane
SMILESC=C/C=C(C(=O)O)\C(N)=C/C.CC
InChIInChI=1S/C8H11NO2.C2H6/c1-3-5-6(8(10)11)7(9)4-2;1-2/h3-5H,1,9H2,2H3,(H,10,11);1-2H3/b6-5+,7-4+;
InChIKeyKVQQMZHPEOQGEL-CSXYFPIISA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.07
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
(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
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
3-Amino-2-methylbenzene-4-ide-1-carboxylic acid;yttrium
CID 58165875
6-Aminocyclohexa-1,5-diene-1-carboxylic acid
CID 68311737
(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid
CID 87721103
(2Z,4Z)-3-amino-2-ethenylhexa-2,4-dienoic acid
CID 88272195
4-(1-Aminobut-3-enylidene)-2-methylpent-2-enedioic acid
CID 88273381

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane?
The IUPAC name of (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane (CID 142241434) is (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane.
What is the SMILES notation for (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane?
The canonical SMILES for (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane is C=C/C=C(C(=O)O)\C(N)=C/C.CC.
What is the InChIKey of (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane?
The InChIKey is KVQQMZHPEOQGEL-CSXYFPIISA-N. The full InChI is InChI=1S/C8H11NO2.C2H6/c1-3-5-6(8(10)11)7(9)4-2;1-2/h3-5H,1,9H2,2H3,(H,10,11);1-2H3/b6-5+,7-4+;.
What are the key properties of (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane?
(2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane has a molecular weight of 183.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoic acid;ethane is sourced from PubChem (CID 142241434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).