(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine

C9H16O2 — CID 11321086

IUPAC(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine
SMILESCC(C)(C)[C@H]1OC=CCCO1
InChIInChI=1S/C9H16O2/c1-9(2,3)8-10-6-4-5-7-11-8/h4,6,8H,5,7H2,1-3H3/t8-/m0/s1
InChIKeyCZUMONBMTWYOJR-QMMMGPOBSA-N
MW156.22 g/mol
LogP2.31
Rot. Bonds

About (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine

(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine (PubChem CID 11321086) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine
PubChem CID11321086
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine
SMILESCC(C)(C)[C@H]1OC=CCCO1
InChIInChI=1S/C9H16O2/c1-9(2,3)8-10-6-4-5-7-11-8/h4,6,8H,5,7H2,1-3H3/t8-/m0/s1
InChIKeyCZUMONBMTWYOJR-QMMMGPOBSA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine?
The IUPAC name of (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine (CID 11321086) is (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine.
What is the SMILES notation for (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine?
The canonical SMILES for (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine is CC(C)(C)[C@H]1OC=CCCO1.
What is the InChIKey of (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine?
The InChIKey is CZUMONBMTWYOJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,3)8-10-6-4-5-7-11-8/h4,6,8H,5,7H2,1-3H3/t8-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine?
(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine has a molecular weight of 156.22 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine is sourced from PubChem (CID 11321086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).