(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal

C12H17NO — CID 135042084

IUPAC(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal
SMILESCC/C(=C\C=O)CCCn1cccc1
InChIInChI=1S/C12H17NO/c1-2-12(7-11-14)6-5-10-13-8-3-4-9-13/h3-4,7-9,11H,2,5-6,10H2,1H3/b12-7+
InChIKeyPYAFDNPEAFZVII-KPKJPENVSA-N
MW191.27 g/mol
LogP2.80
Rot. Bonds6

About (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal

(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal (PubChem CID 135042084) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal.

Molecular Properties

Compound Name(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal
PubChem CID135042084
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal
SMILESCC/C(=C\C=O)CCCn1cccc1
InChIInChI=1S/C12H17NO/c1-2-12(7-11-14)6-5-10-13-8-3-4-9-13/h3-4,7-9,11H,2,5-6,10H2,1H3/b12-7+
InChIKeyPYAFDNPEAFZVII-KPKJPENVSA-N
XLogP2.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal?
The IUPAC name of (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal (CID 135042084) is (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal.
What is the SMILES notation for (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal?
The canonical SMILES for (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal is CC/C(=C\C=O)CCCn1cccc1.
What is the InChIKey of (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal?
The InChIKey is PYAFDNPEAFZVII-KPKJPENVSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-12(7-11-14)6-5-10-13-8-3-4-9-13/h3-4,7-9,11H,2,5-6,10H2,1H3/b12-7+.
What are the key properties of (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal?
(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal has a molecular weight of 191.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-6-pyrrol-1-ylhex-2-enal is sourced from PubChem (CID 135042084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).