(3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C12H18O2 — CID 169408889

IUPAC(3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCCCC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C12H18O2/c1-2-3-7-12-8-5-4-6-10(12)14-11(13)9-12/h4,6,10H,2-3,5,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyFAZDRGYNDDIVPF-JQWIXIFHSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds3

About (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408889) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408889
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCCCC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C12H18O2/c1-2-3-7-12-8-5-4-6-10(12)14-11(13)9-12/h4,6,10H,2-3,5,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyFAZDRGYNDDIVPF-JQWIXIFHSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408889) is (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is CCCC[C@@]12CCC=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is FAZDRGYNDDIVPF-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-7-12-8-5-4-6-10(12)14-11(13)9-12/h4,6,10H,2-3,5,7-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-butyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).