7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran

C14H24O — CID 121367146

IUPAC7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESCCC(C)(C)C1=CCC2(C)OCCC2C1
InChIInChI=1S/C14H24O/c1-5-13(2,3)11-6-8-14(4)12(10-11)7-9-15-14/h6,12H,5,7-10H2,1-4H3
InChIKeyIPIKVOIFPRKIMV-UHFFFAOYSA-N
MW208.34 g/mol
LogP3.94
Rot. Bonds2

About 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran

7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran (PubChem CID 121367146) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran
PubChem CID121367146
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESCCC(C)(C)C1=CCC2(C)OCCC2C1
InChIInChI=1S/C14H24O/c1-5-13(2,3)11-6-8-14(4)12(10-11)7-9-15-14/h6,12H,5,7-10H2,1-4H3
InChIKeyIPIKVOIFPRKIMV-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The IUPAC name of 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran (CID 121367146) is 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The canonical SMILES for 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran is CCC(C)(C)C1=CCC2(C)OCCC2C1.
What is the InChIKey of 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The InChIKey is IPIKVOIFPRKIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-5-13(2,3)11-6-8-14(4)12(10-11)7-9-15-14/h6,12H,5,7-10H2,1-4H3.
What are the key properties of 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran?
7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran has a molecular weight of 208.34 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-(2-methylbutan-2-yl)-3,3a,4,7-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 121367146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).