3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one

C13H16O2 — CID 67481206

IUPAC3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one
SMILESCC(C)CC=C1OC(=O)C2=CC=CCC12
InChIInChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyXUAVGKDSFAWBLN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.98
Rot. Bonds2

About 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one

3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one (PubChem CID 67481206) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one
PubChem CID67481206
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one
SMILESCC(C)CC=C1OC(=O)C2=CC=CCC12
InChIInChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyXUAVGKDSFAWBLN-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one?
The IUPAC name of 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one (CID 67481206) is 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one.
What is the SMILES notation for 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one?
The canonical SMILES for 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one is CC(C)CC=C1OC(=O)C2=CC=CCC12.
What is the InChIKey of 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one?
The InChIKey is XUAVGKDSFAWBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3.
What are the key properties of 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one?
3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 67481206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).