4-deuteriooxyhepta-1,6-diene

C7H12O — CID 134863552

IUPAC4-deuteriooxyhepta-1,6-diene
SMILES[2H]OC(CC=C)CC=C
InChIInChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2/i8D
InChIKeyUTGFOWQYZKTZTN-BNEYPBHNSA-N
MW113.18 g/mol
LogP1.50
Rot. Bonds5

About 4-deuteriooxyhepta-1,6-diene

4-deuteriooxyhepta-1,6-diene (PubChem CID 134863552) has the molecular formula C7H12O and a molecular weight of 113.18 g/mol. Its IUPAC name is 4-deuteriooxyhepta-1,6-diene.

Molecular Properties

Compound Name4-deuteriooxyhepta-1,6-diene
PubChem CID134863552
Molecular FormulaC7H12O
Molecular Weight113.18 g/mol
Exact Mass113.10
IUPAC Name4-deuteriooxyhepta-1,6-diene
SMILES[2H]OC(CC=C)CC=C
InChIInChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2/i8D
InChIKeyUTGFOWQYZKTZTN-BNEYPBHNSA-N
XLogP1.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-deuteriooxyhepta-1,6-diene?
The IUPAC name of 4-deuteriooxyhepta-1,6-diene (CID 134863552) is 4-deuteriooxyhepta-1,6-diene.
What is the SMILES notation for 4-deuteriooxyhepta-1,6-diene?
The canonical SMILES for 4-deuteriooxyhepta-1,6-diene is [2H]OC(CC=C)CC=C.
What is the InChIKey of 4-deuteriooxyhepta-1,6-diene?
The InChIKey is UTGFOWQYZKTZTN-BNEYPBHNSA-N. The full InChI is InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2/i8D.
What are the key properties of 4-deuteriooxyhepta-1,6-diene?
4-deuteriooxyhepta-1,6-diene has a molecular weight of 113.18 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuteriooxyhepta-1,6-diene is sourced from PubChem (CID 134863552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).