3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid

C12H17NO3 — CID 88586359

IUPAC3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid
SMILESC=C(C)/C=C\C(=C/C)C(=O)NCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-4-10(6-5-9(2)3)12(16)13-8-7-11(14)15/h4-6H,2,7-8H2,1,3H3,(H,13,16)(H,14,15)/b6-5-,10-4+
InChIKeySTDPVFVTPSNCKE-QYONPMAVSA-N
MW223.27 g/mol
LogP1.66
Rot. Bonds6

About 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid

3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid (PubChem CID 88586359) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid
PubChem CID88586359
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid
SMILESC=C(C)/C=C\C(=C/C)C(=O)NCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-4-10(6-5-9(2)3)12(16)13-8-7-11(14)15/h4-6H,2,7-8H2,1,3H3,(H,13,16)(H,14,15)/b6-5-,10-4+
InChIKeySTDPVFVTPSNCKE-QYONPMAVSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid (CID 88586359) is 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid is C=C(C)/C=C\C(=C/C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid?
The InChIKey is STDPVFVTPSNCKE-QYONPMAVSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-10(6-5-9(2)3)12(16)13-8-7-11(14)15/h4-6H,2,7-8H2,1,3H3,(H,13,16)(H,14,15)/b6-5-,10-4+.
What are the key properties of 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid?
3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid is sourced from PubChem (CID 88586359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).