2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one

C14H16O3 — CID 43154982

IUPAC2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one
SMILESCC1(C)Cc2ccc3c(c2O1)OCCCC3=O
InChIInChI=1S/C14H16O3/c1-14(2)8-9-5-6-10-11(15)4-3-7-16-13(10)12(9)17-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJDTQJHZAVRXGBA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.76
Rot. Bonds

About 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one

2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one (PubChem CID 43154982) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one.

Molecular Properties

Compound Name2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one
PubChem CID43154982
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one
SMILESCC1(C)Cc2ccc3c(c2O1)OCCCC3=O
InChIInChI=1S/C14H16O3/c1-14(2)8-9-5-6-10-11(15)4-3-7-16-13(10)12(9)17-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJDTQJHZAVRXGBA-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one?
The IUPAC name of 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one (CID 43154982) is 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one.
What is the SMILES notation for 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one?
The canonical SMILES for 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one is CC1(C)Cc2ccc3c(c2O1)OCCCC3=O.
What is the InChIKey of 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one?
The InChIKey is JDTQJHZAVRXGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2)8-9-5-6-10-11(15)4-3-7-16-13(10)12(9)17-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one?
2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one has a molecular weight of 232.28 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one is sourced from PubChem (CID 43154982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).