[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate

C9H13NO2 — CID 167131411

IUPAC[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate
SMILESC=C(/C=C\N=C\C)OC(=O)CC
InChIInChI=1S/C9H13NO2/c1-4-9(11)12-8(3)6-7-10-5-2/h5-7H,3-4H2,1-2H3/b7-6-,10-5+
InChIKeyGQNJHWAABVHBKF-JQEGGOPCSA-N
MW167.21 g/mol
LogP2.06
Rot. Bonds4

About [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate

[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate (PubChem CID 167131411) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate.

Molecular Properties

Compound Name[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate
PubChem CID167131411
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate
SMILESC=C(/C=C\N=C\C)OC(=O)CC
InChIInChI=1S/C9H13NO2/c1-4-9(11)12-8(3)6-7-10-5-2/h5-7H,3-4H2,1-2H3/b7-6-,10-5+
InChIKeyGQNJHWAABVHBKF-JQEGGOPCSA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate?
The IUPAC name of [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate (CID 167131411) is [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate.
What is the SMILES notation for [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate?
The canonical SMILES for [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate is C=C(/C=C\N=C\C)OC(=O)CC.
What is the InChIKey of [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate?
The InChIKey is GQNJHWAABVHBKF-JQEGGOPCSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-9(11)12-8(3)6-7-10-5-2/h5-7H,3-4H2,1-2H3/b7-6-,10-5+.
What are the key properties of [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate?
[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate has a molecular weight of 167.21 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate is sourced from PubChem (CID 167131411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).