2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid

C9H13NO2 — CID 89316407

IUPAC2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid
SMILESC=C(/C=C\C=C/C)NCC(=O)O
InChIInChI=1S/C9H13NO2/c1-3-4-5-6-8(2)10-7-9(11)12/h3-6,10H,2,7H2,1H3,(H,11,12)/b4-3-,6-5-
InChIKeyCOALSLOOGFILSS-OUPQRBNQSA-N
MW167.21 g/mol
LogP1.31
Rot. Bonds5

About 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid

2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid (PubChem CID 89316407) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid
PubChem CID89316407
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid
SMILESC=C(/C=C\C=C/C)NCC(=O)O
InChIInChI=1S/C9H13NO2/c1-3-4-5-6-8(2)10-7-9(11)12/h3-6,10H,2,7H2,1H3,(H,11,12)/b4-3-,6-5-
InChIKeyCOALSLOOGFILSS-OUPQRBNQSA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.31
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 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid (CID 89316407) is 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid is C=C(/C=C\C=C/C)NCC(=O)O.
What is the InChIKey of 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid?
The InChIKey is COALSLOOGFILSS-OUPQRBNQSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-5-6-8(2)10-7-9(11)12/h3-6,10H,2,7H2,1H3,(H,11,12)/b4-3-,6-5-.
What are the key properties of 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid?
2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid has a molecular weight of 167.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]acetic acid is sourced from PubChem (CID 89316407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).