2-propan-2-yl-4,5-dihydro-1,3-dioxepine

C8H14O2 — CID 10953620

IUPAC2-propan-2-yl-4,5-dihydro-1,3-dioxepine
SMILESCC(C)C1OC=CCCO1
InChIInChI=1S/C8H14O2/c1-7(2)8-9-5-3-4-6-10-8/h3,5,7-8H,4,6H2,1-2H3
InChIKeyVYESOAXMFHDNPJ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.92
Rot. Bonds1

About 2-propan-2-yl-4,5-dihydro-1,3-dioxepine

2-propan-2-yl-4,5-dihydro-1,3-dioxepine (PubChem CID 10953620) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-propan-2-yl-4,5-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-propan-2-yl-4,5-dihydro-1,3-dioxepine
PubChem CID10953620
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-propan-2-yl-4,5-dihydro-1,3-dioxepine
SMILESCC(C)C1OC=CCCO1
InChIInChI=1S/C8H14O2/c1-7(2)8-9-5-3-4-6-10-8/h3,5,7-8H,4,6H2,1-2H3
InChIKeyVYESOAXMFHDNPJ-UHFFFAOYSA-N
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine
CID 11321086
2-butyl-4,5-dihydro-1,3-dioxepine
CID 10909817
2-(1-bromoethyl)-3,4-dihydro-2H-pyran
CID 174413074
2-(2-methylpropyl)-3,4-dihydro-2H-pyran
CID 59744004
3,4-dihydro-2H-pyran-2-ylmethoxy-tri(propan-2-yl)silane
CID 85448489
(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine
CID 142537443
1-(1,3-dioxolan-2-yl)ethanethiol
CID 123704944
2-(oxolan-2-yl)-3,4-dihydro-2H-pyran
CID 141197710
(5S,8R)-8-(3,6-dihydro-2H-pyran-6-yl)-4,5-dimethylnonan-1-ol
CID 138474293
(1R)-N-tert-butylsulfanyl-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethanamine;molecular hydrogen;hydrate
CID 142537442
1-(3,4-dihydro-2H-pyran-2-yl)propan-1-ol
CID 130121969
(R)-N-[(1R)-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethyl]-2-methylpropane-2-sulfinamide;(2S)-2-propan-2-yl-3,4-dihydro-2H-pyran
CID 167691382

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5-dihydro-1,3-dioxepine?
The IUPAC name of 2-propan-2-yl-4,5-dihydro-1,3-dioxepine (CID 10953620) is 2-propan-2-yl-4,5-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-propan-2-yl-4,5-dihydro-1,3-dioxepine?
The canonical SMILES for 2-propan-2-yl-4,5-dihydro-1,3-dioxepine is CC(C)C1OC=CCCO1.
What is the InChIKey of 2-propan-2-yl-4,5-dihydro-1,3-dioxepine?
The InChIKey is VYESOAXMFHDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(2)8-9-5-3-4-6-10-8/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 2-propan-2-yl-4,5-dihydro-1,3-dioxepine?
2-propan-2-yl-4,5-dihydro-1,3-dioxepine has a molecular weight of 142.20 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5-dihydro-1,3-dioxepine is sourced from PubChem (CID 10953620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).