2-methoxyhexa-1,5-diene

C7H12O — CID 12706154

IUPAC2-methoxyhexa-1,5-diene
SMILESC=CCCC(=C)OC
InChIInChI=1S/C7H12O/c1-4-5-6-7(2)8-3/h4H,1-2,5-6H2,3H3
InChIKeyNIQFWBVDKFVNNV-UHFFFAOYSA-N
MW112.17 g/mol
LogP2.11
Rot. Bonds4

About 2-methoxyhexa-1,5-diene

2-methoxyhexa-1,5-diene (PubChem CID 12706154) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-methoxyhexa-1,5-diene.

Molecular Properties

Compound Name2-methoxyhexa-1,5-diene
PubChem CID12706154
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-methoxyhexa-1,5-diene
SMILESC=CCCC(=C)OC
InChIInChI=1S/C7H12O/c1-4-5-6-7(2)8-3/h4H,1-2,5-6H2,3H3
InChIKeyNIQFWBVDKFVNNV-UHFFFAOYSA-N
XLogP2.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyhexa-1,5-diene?
The IUPAC name of 2-methoxyhexa-1,5-diene (CID 12706154) is 2-methoxyhexa-1,5-diene.
What is the SMILES notation for 2-methoxyhexa-1,5-diene?
The canonical SMILES for 2-methoxyhexa-1,5-diene is C=CCCC(=C)OC.
What is the InChIKey of 2-methoxyhexa-1,5-diene?
The InChIKey is NIQFWBVDKFVNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-5-6-7(2)8-3/h4H,1-2,5-6H2,3H3.
What are the key properties of 2-methoxyhexa-1,5-diene?
2-methoxyhexa-1,5-diene has a molecular weight of 112.17 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyhexa-1,5-diene is sourced from PubChem (CID 12706154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).