(3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane

C10H19NO2 — CID 143019356

IUPAC(3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane
SMILESC/C=C(N)\C=C(/C)CC(=O)O.CC
InChIInChI=1S/C8H13NO2.C2H6/c1-3-7(9)4-6(2)5-8(10)11;1-2/h3-4H,5,9H2,1-2H3,(H,10,11);1-2H3/b6-4+,7-3+;
InChIKeyBEEDZHUWLMEPAD-BMQJZVILSA-N
MW185.27 g/mol
LogP2.30
Rot. Bonds3

About (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane

(3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane (PubChem CID 143019356) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane.

Molecular Properties

Compound Name(3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane
PubChem CID143019356
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane
SMILESC/C=C(N)\C=C(/C)CC(=O)O.CC
InChIInChI=1S/C8H13NO2.C2H6/c1-3-7(9)4-6(2)5-8(10)11;1-2/h3-4H,5,9H2,1-2H3,(H,10,11);1-2H3/b6-4+,7-3+;
InChIKeyBEEDZHUWLMEPAD-BMQJZVILSA-N
XLogP2.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane?
The IUPAC name of (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane (CID 143019356) is (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane.
What is the SMILES notation for (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane?
The canonical SMILES for (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane is C/C=C(N)\C=C(/C)CC(=O)O.CC.
What is the InChIKey of (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane?
The InChIKey is BEEDZHUWLMEPAD-BMQJZVILSA-N. The full InChI is InChI=1S/C8H13NO2.C2H6/c1-3-7(9)4-6(2)5-8(10)11;1-2/h3-4H,5,9H2,1-2H3,(H,10,11);1-2H3/b6-4+,7-3+;.
What are the key properties of (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane?
(3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane has a molecular weight of 185.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-amino-3-methylhepta-3,5-dienoic acid;ethane is sourced from PubChem (CID 143019356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).