6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

C14H22O2 — CID 146185914

IUPAC6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCCC(C)C1(C)CCC2=C(C)C(=O)OC2C1
InChIInChI=1S/C14H22O2/c1-5-9(2)14(4)7-6-11-10(3)13(15)16-12(11)8-14/h9,12H,5-8H2,1-4H3
InChIKeyLYUGPADEKCGUJJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds2

About 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 146185914) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID146185914
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCCC(C)C1(C)CCC2=C(C)C(=O)OC2C1
InChIInChI=1S/C14H22O2/c1-5-9(2)14(4)7-6-11-10(3)13(15)16-12(11)8-14/h9,12H,5-8H2,1-4H3
InChIKeyLYUGPADEKCGUJJ-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (CID 146185914) is 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is CCC(C)C1(C)CCC2=C(C)C(=O)OC2C1.
What is the InChIKey of 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is LYUGPADEKCGUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-9(2)14(4)7-6-11-10(3)13(15)16-12(11)8-14/h9,12H,5-8H2,1-4H3.
What are the key properties of 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 146185914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).