5-(methoxymethyl)hepta-2,4-diene

C9H16O — CID 123958176

IUPAC5-(methoxymethyl)hepta-2,4-diene
SMILESCC=CC=C(CC)COC
InChIInChI=1S/C9H16O/c1-4-6-7-9(5-2)8-10-3/h4,6-7H,5,8H2,1-3H3
InChIKeyXHVHZESOKYJLHJ-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.55
Rot. Bonds4

About 5-(methoxymethyl)hepta-2,4-diene

5-(methoxymethyl)hepta-2,4-diene (PubChem CID 123958176) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 5-(methoxymethyl)hepta-2,4-diene.

Molecular Properties

Compound Name5-(methoxymethyl)hepta-2,4-diene
PubChem CID123958176
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name5-(methoxymethyl)hepta-2,4-diene
SMILESCC=CC=C(CC)COC
InChIInChI=1S/C9H16O/c1-4-6-7-9(5-2)8-10-3/h4,6-7H,5,8H2,1-3H3
InChIKeyXHVHZESOKYJLHJ-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)hepta-2,4-diene?
The IUPAC name of 5-(methoxymethyl)hepta-2,4-diene (CID 123958176) is 5-(methoxymethyl)hepta-2,4-diene.
What is the SMILES notation for 5-(methoxymethyl)hepta-2,4-diene?
The canonical SMILES for 5-(methoxymethyl)hepta-2,4-diene is CC=CC=C(CC)COC.
What is the InChIKey of 5-(methoxymethyl)hepta-2,4-diene?
The InChIKey is XHVHZESOKYJLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-7-9(5-2)8-10-3/h4,6-7H,5,8H2,1-3H3.
What are the key properties of 5-(methoxymethyl)hepta-2,4-diene?
5-(methoxymethyl)hepta-2,4-diene has a molecular weight of 140.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)hepta-2,4-diene is sourced from PubChem (CID 123958176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).