2-deuterio-2,3,4,5-tetrahydrooxepine

C6H10O — CID 175703385

IUPAC2-deuterio-2,3,4,5-tetrahydrooxepine
SMILES[2H]C1CCCC=CO1
InChIInChI=1S/C6H10O/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2/i6D
InChIKeySOHIYESEPVZKHS-RAMDWTOOSA-N
MW99.15 g/mol
LogP1.70
Rot. Bonds

About 2-deuterio-2,3,4,5-tetrahydrooxepine

2-deuterio-2,3,4,5-tetrahydrooxepine (PubChem CID 175703385) has the molecular formula C6H10O and a molecular weight of 99.15 g/mol. Its IUPAC name is 2-deuterio-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name2-deuterio-2,3,4,5-tetrahydrooxepine
PubChem CID175703385
Molecular FormulaC6H10O
Molecular Weight99.15 g/mol
Exact Mass99.08
IUPAC Name2-deuterio-2,3,4,5-tetrahydrooxepine
SMILES[2H]C1CCCC=CO1
InChIInChI=1S/C6H10O/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2/i6D
InChIKeySOHIYESEPVZKHS-RAMDWTOOSA-N
XLogP1.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.15
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-deuterio-2,3,4,5-tetrahydrooxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,7E)-cyclododeca-1,7-diene
CID 6477773
cyclopentadecene
CID 5463009
(1E)-cyclooctadeca-1,8-diene
CID 173129359
(1E,8E)-cyclotetradeca-1,8-diene
CID 638080
(5Z)-cyclodeca-1,5-diene
CID 97293620
(1Z,9E,17E)-cyclotetracosa-1,9,17-triene
CID 153422638
cyclopentadeca-1,7-diene
CID 154173092
(1Z,9E)-cyclooctadeca-1,9-diene
CID 143896650
(7Z)-cyclohexadeca-1,7-diene
CID 173129118
cyclohexene;methanediimine
CID 135389565
2-deuterio-4,5-dihydro-3H-oxazepine
CID 175703371
2,3-dihydrofuran;1,4-dioxane
CID 162016312

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2,3,4,5-tetrahydrooxepine?
The IUPAC name of 2-deuterio-2,3,4,5-tetrahydrooxepine (CID 175703385) is 2-deuterio-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 2-deuterio-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 2-deuterio-2,3,4,5-tetrahydrooxepine is [2H]C1CCCC=CO1.
What is the InChIKey of 2-deuterio-2,3,4,5-tetrahydrooxepine?
The InChIKey is SOHIYESEPVZKHS-RAMDWTOOSA-N. The full InChI is InChI=1S/C6H10O/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2/i6D.
What are the key properties of 2-deuterio-2,3,4,5-tetrahydrooxepine?
2-deuterio-2,3,4,5-tetrahydrooxepine has a molecular weight of 99.15 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 175703385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).