5-methoxy-2-methylhept-3-enal

C9H16O2 — CID 91013890

IUPAC5-methoxy-2-methylhept-3-enal
SMILESCCC(C=CC(C)C=O)OC
InChIInChI=1S/C9H16O2/c1-4-9(11-3)6-5-8(2)7-10/h5-9H,4H2,1-3H3
InChIKeyMFLLQPPWKDUADZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds5

About 5-methoxy-2-methylhept-3-enal

5-methoxy-2-methylhept-3-enal (PubChem CID 91013890) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-methoxy-2-methylhept-3-enal.

Molecular Properties

Compound Name5-methoxy-2-methylhept-3-enal
PubChem CID91013890
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-methoxy-2-methylhept-3-enal
SMILESCCC(C=CC(C)C=O)OC
InChIInChI=1S/C9H16O2/c1-4-9(11-3)6-5-8(2)7-10/h5-9H,4H2,1-3H3
InChIKeyMFLLQPPWKDUADZ-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
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 5-methoxy-2-methylhept-3-enal?
The IUPAC name of 5-methoxy-2-methylhept-3-enal (CID 91013890) is 5-methoxy-2-methylhept-3-enal.
What is the SMILES notation for 5-methoxy-2-methylhept-3-enal?
The canonical SMILES for 5-methoxy-2-methylhept-3-enal is CCC(C=CC(C)C=O)OC.
What is the InChIKey of 5-methoxy-2-methylhept-3-enal?
The InChIKey is MFLLQPPWKDUADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-9(11-3)6-5-8(2)7-10/h5-9H,4H2,1-3H3.
What are the key properties of 5-methoxy-2-methylhept-3-enal?
5-methoxy-2-methylhept-3-enal has a molecular weight of 156.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methylhept-3-enal is sourced from PubChem (CID 91013890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).