ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran

C13H24O — CID 123540152

IUPACethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran
SMILESCC.CC.CC1CCCc2occc21
InChIInChI=1S/C9H12O.2C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;2*1-2/h5-7H,2-4H2,1H3;2*1-2H3
InChIKeyCBJCAQXLNUCUPO-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.77
Rot. Bonds

About ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran

ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran (PubChem CID 123540152) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran.

Molecular Properties

Compound Nameethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran
PubChem CID123540152
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Nameethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran
SMILESCC.CC.CC1CCCc2occc21
InChIInChI=1S/C9H12O.2C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;2*1-2/h5-7H,2-4H2,1H3;2*1-2H3
InChIKeyCBJCAQXLNUCUPO-UHFFFAOYSA-N
XLogP4.77
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran?
The IUPAC name of ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran (CID 123540152) is ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran.
What is the SMILES notation for ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran?
The canonical SMILES for ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran is CC.CC.CC1CCCc2occc21.
What is the InChIKey of ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran?
The InChIKey is CBJCAQXLNUCUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.2C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;2*1-2/h5-7H,2-4H2,1H3;2*1-2H3.
What are the key properties of ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran?
ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran has a molecular weight of 196.33 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran is sourced from PubChem (CID 123540152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).