3-methoxyhept-6-enal

C8H14O2 — CID 91074110

IUPAC3-methoxyhept-6-enal
SMILESC=CCCC(CC=O)OC
InChIInChI=1S/C8H14O2/c1-3-4-5-8(10-2)6-7-9/h3,7-8H,1,4-6H2,2H3
InChIKeyVPHCYCPHGOTORQ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds6

About 3-methoxyhept-6-enal

3-methoxyhept-6-enal (PubChem CID 91074110) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-methoxyhept-6-enal.

Molecular Properties

Compound Name3-methoxyhept-6-enal
PubChem CID91074110
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-methoxyhept-6-enal
SMILESC=CCCC(CC=O)OC
InChIInChI=1S/C8H14O2/c1-3-4-5-8(10-2)6-7-9/h3,7-8H,1,4-6H2,2H3
InChIKeyVPHCYCPHGOTORQ-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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 3-methoxyhept-6-enal?
The IUPAC name of 3-methoxyhept-6-enal (CID 91074110) is 3-methoxyhept-6-enal.
What is the SMILES notation for 3-methoxyhept-6-enal?
The canonical SMILES for 3-methoxyhept-6-enal is C=CCCC(CC=O)OC.
What is the InChIKey of 3-methoxyhept-6-enal?
The InChIKey is VPHCYCPHGOTORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-8(10-2)6-7-9/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 3-methoxyhept-6-enal?
3-methoxyhept-6-enal has a molecular weight of 142.20 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyhept-6-enal is sourced from PubChem (CID 91074110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).