3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane

C12H24O2 — CID 91262896

IUPAC3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
SMILESCC.CC.O=C1OCC2CCCCC12
InChIInChI=1S/C8H12O2.2C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-2/h6-7H,1-5H2;2*1-2H3
InChIKeySFWZBAZKEVJDIM-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane

3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane (PubChem CID 91262896) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
PubChem CID91262896
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
SMILESCC.CC.O=C1OCC2CCCCC12
InChIInChI=1S/C8H12O2.2C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-2/h6-7H,1-5H2;2*1-2H3
InChIKeySFWZBAZKEVJDIM-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane (CID 91262896) is 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane is CC.CC.O=C1OCC2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane?
The InChIKey is SFWZBAZKEVJDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.2C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-2/h6-7H,1-5H2;2*1-2H3.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane?
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane has a molecular weight of 200.32 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane is sourced from PubChem (CID 91262896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).