2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid

C10H15NO3 — CID 154939696

IUPAC2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid
SMILESCC/C(C)=C/C=C\N(C=O)CC(=O)O
InChIInChI=1S/C10H15NO3/c1-3-9(2)5-4-6-11(8-12)7-10(13)14/h4-6,8H,3,7H2,1-2H3,(H,13,14)/b6-4-,9-5+
InChIKeyWQCYKMPSJASXLW-QUNSIMLLSA-N
MW197.23 g/mol
LogP1.40
Rot. Bonds6

About 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid

2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid (PubChem CID 154939696) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid.

Molecular Properties

Compound Name2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid
PubChem CID154939696
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid
SMILESCC/C(C)=C/C=C\N(C=O)CC(=O)O
InChIInChI=1S/C10H15NO3/c1-3-9(2)5-4-6-11(8-12)7-10(13)14/h4-6,8H,3,7H2,1-2H3,(H,13,14)/b6-4-,9-5+
InChIKeyWQCYKMPSJASXLW-QUNSIMLLSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid?
The IUPAC name of 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid (CID 154939696) is 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid.
What is the SMILES notation for 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid?
The canonical SMILES for 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid is CC/C(C)=C/C=C\N(C=O)CC(=O)O.
What is the InChIKey of 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid?
The InChIKey is WQCYKMPSJASXLW-QUNSIMLLSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-9(2)5-4-6-11(8-12)7-10(13)14/h4-6,8H,3,7H2,1-2H3,(H,13,14)/b6-4-,9-5+.
What are the key properties of 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid?
2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid has a molecular weight of 197.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-[(1Z,3E)-4-methylhexa-1,3-dienyl]amino]acetic acid is sourced from PubChem (CID 154939696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).