(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal

C10H14O2 — CID 176943178

IUPAC(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal
SMILESC/C=C\C(C=O)=C/C(=O)C(C)C
InChIInChI=1S/C10H14O2/c1-4-5-9(7-11)6-10(12)8(2)3/h4-8H,1-3H3/b5-4-,9-6+
InChIKeyQSFFVWJJJFPKFH-KMOPYBJPSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds4

About (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal

(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal (PubChem CID 176943178) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal.

Molecular Properties

Compound Name(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal
PubChem CID176943178
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal
SMILESC/C=C\C(C=O)=C/C(=O)C(C)C
InChIInChI=1S/C10H14O2/c1-4-5-9(7-11)6-10(12)8(2)3/h4-8H,1-3H3/b5-4-,9-6+
InChIKeyQSFFVWJJJFPKFH-KMOPYBJPSA-N
XLogP1.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.91
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 (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal?
The IUPAC name of (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal (CID 176943178) is (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal.
What is the SMILES notation for (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal?
The canonical SMILES for (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal is C/C=C\C(C=O)=C/C(=O)C(C)C.
What is the InChIKey of (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal?
The InChIKey is QSFFVWJJJFPKFH-KMOPYBJPSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-5-9(7-11)6-10(12)8(2)3/h4-8H,1-3H3/b5-4-,9-6+.
What are the key properties of (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal?
(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal has a molecular weight of 166.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal is sourced from PubChem (CID 176943178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).