4-hexoxyhepta-1,6-diene

C13H24O — CID 88561849

IUPAC4-hexoxyhepta-1,6-diene
SMILESC=CCC(CC=C)OCCCCCC
InChIInChI=1S/C13H24O/c1-4-7-8-9-12-14-13(10-5-2)11-6-3/h5-6,13H,2-4,7-12H2,1H3
InChIKeySOZMMCLPBACCBZ-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.10
Rot. Bonds10

About 4-hexoxyhepta-1,6-diene

4-hexoxyhepta-1,6-diene (PubChem CID 88561849) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 4-hexoxyhepta-1,6-diene.

Molecular Properties

Compound Name4-hexoxyhepta-1,6-diene
PubChem CID88561849
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name4-hexoxyhepta-1,6-diene
SMILESC=CCC(CC=C)OCCCCCC
InChIInChI=1S/C13H24O/c1-4-7-8-9-12-14-13(10-5-2)11-6-3/h5-6,13H,2-4,7-12H2,1H3
InChIKeySOZMMCLPBACCBZ-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.10
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 4-hexoxyhepta-1,6-diene?
The IUPAC name of 4-hexoxyhepta-1,6-diene (CID 88561849) is 4-hexoxyhepta-1,6-diene.
What is the SMILES notation for 4-hexoxyhepta-1,6-diene?
The canonical SMILES for 4-hexoxyhepta-1,6-diene is C=CCC(CC=C)OCCCCCC.
What is the InChIKey of 4-hexoxyhepta-1,6-diene?
The InChIKey is SOZMMCLPBACCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-4-7-8-9-12-14-13(10-5-2)11-6-3/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of 4-hexoxyhepta-1,6-diene?
4-hexoxyhepta-1,6-diene has a molecular weight of 196.33 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxyhepta-1,6-diene is sourced from PubChem (CID 88561849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).