2,2-di(propan-2-yl)oxepane

C12H24O — CID 58611855

IUPAC2,2-di(propan-2-yl)oxepane
SMILESCC(C)C1(C(C)C)CCCCCO1
InChIInChI=1S/C12H24O/c1-10(2)12(11(3)4)8-6-5-7-9-13-12/h10-11H,5-9H2,1-4H3
InChIKeyLMEMLKCUJIXOEK-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.63
Rot. Bonds2

About 2,2-di(propan-2-yl)oxepane

2,2-di(propan-2-yl)oxepane (PubChem CID 58611855) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)oxepane.

Molecular Properties

Compound Name2,2-di(propan-2-yl)oxepane
PubChem CID58611855
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2,2-di(propan-2-yl)oxepane
SMILESCC(C)C1(C(C)C)CCCCCO1
InChIInChI=1S/C12H24O/c1-10(2)12(11(3)4)8-6-5-7-9-13-12/h10-11H,5-9H2,1-4H3
InChIKeyLMEMLKCUJIXOEK-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)oxepane?
The IUPAC name of 2,2-di(propan-2-yl)oxepane (CID 58611855) is 2,2-di(propan-2-yl)oxepane.
What is the SMILES notation for 2,2-di(propan-2-yl)oxepane?
The canonical SMILES for 2,2-di(propan-2-yl)oxepane is CC(C)C1(C(C)C)CCCCCO1.
What is the InChIKey of 2,2-di(propan-2-yl)oxepane?
The InChIKey is LMEMLKCUJIXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-10(2)12(11(3)4)8-6-5-7-9-13-12/h10-11H,5-9H2,1-4H3.
What are the key properties of 2,2-di(propan-2-yl)oxepane?
2,2-di(propan-2-yl)oxepane has a molecular weight of 184.32 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)oxepane is sourced from PubChem (CID 58611855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).