(2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine

C9H16O — CID 58940087

IUPAC(2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine
SMILESCC[C@@H]1C=CC[C@H](C)OC1
InChIInChI=1S/C9H16O/c1-3-9-6-4-5-8(2)10-7-9/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyLRQHYCLRXKLZRL-DTWKUNHWSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds1

About (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine

(2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine (PubChem CID 58940087) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name(2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine
PubChem CID58940087
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine
SMILESCC[C@@H]1C=CC[C@H](C)OC1
InChIInChI=1S/C9H16O/c1-3-9-6-4-5-8(2)10-7-9/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyLRQHYCLRXKLZRL-DTWKUNHWSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine?
The IUPAC name of (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine (CID 58940087) is (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine is CC[C@@H]1C=CC[C@H](C)OC1.
What is the InChIKey of (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine?
The InChIKey is LRQHYCLRXKLZRL-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16O/c1-3-9-6-4-5-8(2)10-7-9/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine?
(2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine has a molecular weight of 140.23 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-ethyl-2-methyl-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 58940087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).