3-methoxyocta-1,7-diene

C9H16O — CID 551173

IUPAC3-methoxyocta-1,7-diene
SMILESC=CCCCC(C=C)OC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(5-2)10-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyXURMIWYINDMTRH-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.54
Rot. Bonds6

About 3-methoxyocta-1,7-diene

3-methoxyocta-1,7-diene (PubChem CID 551173) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methoxyocta-1,7-diene.

Molecular Properties

Compound Name3-methoxyocta-1,7-diene
PubChem CID551173
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methoxyocta-1,7-diene
SMILESC=CCCCC(C=C)OC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(5-2)10-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyXURMIWYINDMTRH-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxyocta-1,7-diene?
The IUPAC name of 3-methoxyocta-1,7-diene (CID 551173) is 3-methoxyocta-1,7-diene.
What is the SMILES notation for 3-methoxyocta-1,7-diene?
The canonical SMILES for 3-methoxyocta-1,7-diene is C=CCCCC(C=C)OC.
What is the InChIKey of 3-methoxyocta-1,7-diene?
The InChIKey is XURMIWYINDMTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-7-8-9(5-2)10-3/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of 3-methoxyocta-1,7-diene?
3-methoxyocta-1,7-diene has a molecular weight of 140.23 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyocta-1,7-diene is sourced from PubChem (CID 551173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).