(2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine

C8H14O — CID 174332072

IUPAC(2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine
SMILESCC1=CC[C@@H](C)OCC1
InChIInChI=1S/C8H14O/c1-7-3-4-8(2)9-6-5-7/h3,8H,4-6H2,1-2H3/t8-/m1/s1
InChIKeySJBKPZAPMRCIRL-MRVPVSSYSA-N
MW126.20 g/mol
LogP2.13
Rot. Bonds

About (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine

(2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine (PubChem CID 174332072) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name(2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine
PubChem CID174332072
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine
SMILESCC1=CC[C@@H](C)OCC1
InChIInChI=1S/C8H14O/c1-7-3-4-8(2)9-6-5-7/h3,8H,4-6H2,1-2H3/t8-/m1/s1
InChIKeySJBKPZAPMRCIRL-MRVPVSSYSA-N
XLogP2.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine?
The IUPAC name of (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine (CID 174332072) is (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine is CC1=CC[C@@H](C)OCC1.
What is the InChIKey of (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine?
The InChIKey is SJBKPZAPMRCIRL-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H14O/c1-7-3-4-8(2)9-6-5-7/h3,8H,4-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine?
(2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine has a molecular weight of 126.20 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-dimethyl-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 174332072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).