3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

C15H26O2 — CID 146182271

IUPAC3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESCCCCC1(C)C(=O)OC2CC(C)(C)CCC21
InChIInChI=1S/C15H26O2/c1-5-6-8-15(4)11-7-9-14(2,3)10-12(11)17-13(15)16/h11-12H,5-10H2,1-4H3
InChIKeyVUNNSJNZYBPCNA-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.93
Rot. Bonds3

About 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (PubChem CID 146182271) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
PubChem CID146182271
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESCCCCC1(C)C(=O)OC2CC(C)(C)CCC21
InChIInChI=1S/C15H26O2/c1-5-6-8-15(4)11-7-9-14(2,3)10-12(11)17-13(15)16/h11-12H,5-10H2,1-4H3
InChIKeyVUNNSJNZYBPCNA-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The IUPAC name of 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (CID 146182271) is 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The canonical SMILES for 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is CCCCC1(C)C(=O)OC2CC(C)(C)CCC21.
What is the InChIKey of 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The InChIKey is VUNNSJNZYBPCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-8-15(4)11-7-9-14(2,3)10-12(11)17-13(15)16/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3,6,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 146182271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).