7-methoxy-2-methyloctanal

C10H20O2 — CID 141420797

IUPAC7-methoxy-2-methyloctanal
SMILESCOC(C)CCCCC(C)C=O
InChIInChI=1S/C10H20O2/c1-9(8-11)6-4-5-7-10(2)12-3/h8-10H,4-7H2,1-3H3
InChIKeyUEMRQGXIKMDFRI-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds7

About 7-methoxy-2-methyloctanal

7-methoxy-2-methyloctanal (PubChem CID 141420797) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 7-methoxy-2-methyloctanal.

Molecular Properties

Compound Name7-methoxy-2-methyloctanal
PubChem CID141420797
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name7-methoxy-2-methyloctanal
SMILESCOC(C)CCCCC(C)C=O
InChIInChI=1S/C10H20O2/c1-9(8-11)6-4-5-7-10(2)12-3/h8-10H,4-7H2,1-3H3
InChIKeyUEMRQGXIKMDFRI-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyloctanal?
The IUPAC name of 7-methoxy-2-methyloctanal (CID 141420797) is 7-methoxy-2-methyloctanal.
What is the SMILES notation for 7-methoxy-2-methyloctanal?
The canonical SMILES for 7-methoxy-2-methyloctanal is COC(C)CCCCC(C)C=O.
What is the InChIKey of 7-methoxy-2-methyloctanal?
The InChIKey is UEMRQGXIKMDFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(8-11)6-4-5-7-10(2)12-3/h8-10H,4-7H2,1-3H3.
What are the key properties of 7-methoxy-2-methyloctanal?
7-methoxy-2-methyloctanal has a molecular weight of 172.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyloctanal is sourced from PubChem (CID 141420797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).