(E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal

C13H20O3 — CID 11447429

IUPAC(E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal
SMILESCC(C)/C=C(\CCC=O)C1CCCC(=O)O1
InChIInChI=1S/C13H20O3/c1-10(2)9-11(5-4-8-14)12-6-3-7-13(15)16-12/h8-10,12H,3-7H2,1-2H3/b11-9+
InChIKeyRDFUHMCTIIOBRQ-PKNBQFBNSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds5

About (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal

(E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal (PubChem CID 11447429) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal.

Molecular Properties

Compound Name(E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal
PubChem CID11447429
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal
SMILESCC(C)/C=C(\CCC=O)C1CCCC(=O)O1
InChIInChI=1S/C13H20O3/c1-10(2)9-11(5-4-8-14)12-6-3-7-13(15)16-12/h8-10,12H,3-7H2,1-2H3/b11-9+
InChIKeyRDFUHMCTIIOBRQ-PKNBQFBNSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal?
The IUPAC name of (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal (CID 11447429) is (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal.
What is the SMILES notation for (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal?
The canonical SMILES for (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal is CC(C)/C=C(\CCC=O)C1CCCC(=O)O1.
What is the InChIKey of (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal?
The InChIKey is RDFUHMCTIIOBRQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)9-11(5-4-8-14)12-6-3-7-13(15)16-12/h8-10,12H,3-7H2,1-2H3/b11-9+.
What are the key properties of (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal?
(E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal has a molecular weight of 224.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal is sourced from PubChem (CID 11447429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).