N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide

C9H13NO2 — CID 134414908

IUPACN-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide
SMILESC/C=C\C(C=O)=C/N(C=O)CC
InChIInChI=1S/C9H13NO2/c1-3-5-9(7-11)6-10(4-2)8-12/h3,5-8H,4H2,1-2H3/b5-3-,9-6+
InChIKeyRVMNZVBFZPNYRR-PAEKIZANSA-N
MW167.21 g/mol
LogP1.12
Rot. Bonds5

About N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide

N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide (PubChem CID 134414908) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide
PubChem CID134414908
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide
SMILESC/C=C\C(C=O)=C/N(C=O)CC
InChIInChI=1S/C9H13NO2/c1-3-5-9(7-11)6-10(4-2)8-12/h3,5-8H,4H2,1-2H3/b5-3-,9-6+
InChIKeyRVMNZVBFZPNYRR-PAEKIZANSA-N
XLogP1.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide?
The IUPAC name of N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide (CID 134414908) is N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide.
What is the SMILES notation for N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide?
The canonical SMILES for N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide is C/C=C\C(C=O)=C/N(C=O)CC.
What is the InChIKey of N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide?
The InChIKey is RVMNZVBFZPNYRR-PAEKIZANSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-9(7-11)6-10(4-2)8-12/h3,5-8H,4H2,1-2H3/b5-3-,9-6+.
What are the key properties of N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide?
N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide has a molecular weight of 167.21 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1E,3Z)-2-formylpenta-1,3-dienyl]formamide is sourced from PubChem (CID 134414908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).