(E)-5-methoxyhept-3-enal

C8H14O2 — CID 87291017

IUPAC(E)-5-methoxyhept-3-enal
SMILESCCC(/C=C/CC=O)OC
InChIInChI=1S/C8H14O2/c1-3-8(10-2)6-4-5-7-9/h4,6-8H,3,5H2,1-2H3/b6-4+
InChIKeyCBUSMDLFORVNIP-GQCTYLIASA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds5

About (E)-5-methoxyhept-3-enal

(E)-5-methoxyhept-3-enal (PubChem CID 87291017) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-5-methoxyhept-3-enal.

Molecular Properties

Compound Name(E)-5-methoxyhept-3-enal
PubChem CID87291017
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-5-methoxyhept-3-enal
SMILESCCC(/C=C/CC=O)OC
InChIInChI=1S/C8H14O2/c1-3-8(10-2)6-4-5-7-9/h4,6-8H,3,5H2,1-2H3/b6-4+
InChIKeyCBUSMDLFORVNIP-GQCTYLIASA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-5-methoxyhept-3-enal?
The IUPAC name of (E)-5-methoxyhept-3-enal (CID 87291017) is (E)-5-methoxyhept-3-enal.
What is the SMILES notation for (E)-5-methoxyhept-3-enal?
The canonical SMILES for (E)-5-methoxyhept-3-enal is CCC(/C=C/CC=O)OC.
What is the InChIKey of (E)-5-methoxyhept-3-enal?
The InChIKey is CBUSMDLFORVNIP-GQCTYLIASA-N. The full InChI is InChI=1S/C8H14O2/c1-3-8(10-2)6-4-5-7-9/h4,6-8H,3,5H2,1-2H3/b6-4+.
What are the key properties of (E)-5-methoxyhept-3-enal?
(E)-5-methoxyhept-3-enal has a molecular weight of 142.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxyhept-3-enal is sourced from PubChem (CID 87291017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).