(E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal

C12H19NO — CID 91041170

IUPAC(E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal
SMILESCC/C=C(C=O)\C=C(C)\N=C\C(C)C
InChIInChI=1S/C12H19NO/c1-5-6-12(9-14)7-11(4)13-8-10(2)3/h6-10H,5H2,1-4H3/b11-7+,12-6+,13-8+
InChIKeyRBTINPRNLSRWBG-CDVXJBCNSA-N
MW193.29 g/mol
LogP3.15
Rot. Bonds5

About (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal

(E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal (PubChem CID 91041170) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal.

Molecular Properties

Compound Name(E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal
PubChem CID91041170
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal
SMILESCC/C=C(C=O)\C=C(C)\N=C\C(C)C
InChIInChI=1S/C12H19NO/c1-5-6-12(9-14)7-11(4)13-8-10(2)3/h6-10H,5H2,1-4H3/b11-7+,12-6+,13-8+
InChIKeyRBTINPRNLSRWBG-CDVXJBCNSA-N
XLogP3.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal?
The IUPAC name of (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal (CID 91041170) is (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal.
What is the SMILES notation for (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal?
The canonical SMILES for (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal is CC/C=C(C=O)\C=C(C)\N=C\C(C)C.
What is the InChIKey of (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal?
The InChIKey is RBTINPRNLSRWBG-CDVXJBCNSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-6-12(9-14)7-11(4)13-8-10(2)3/h6-10H,5H2,1-4H3/b11-7+,12-6+,13-8+.
What are the key properties of (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal?
(E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal has a molecular weight of 193.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-2-(2-methylpropylideneamino)prop-1-enyl]pent-2-enal is sourced from PubChem (CID 91041170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).