3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one

C12H20O2 — CID 143875983

IUPAC3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCCCC1CCC2C(=O)OCC2(C)C1
InChIInChI=1S/C12H20O2/c1-3-4-9-5-6-10-11(13)14-8-12(10,2)7-9/h9-10H,3-8H2,1-2H3
InChIKeyLNHGHRNGMOKEFG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.77
Rot. Bonds2

About 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one

3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 143875983) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID143875983
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCCCC1CCC2C(=O)OCC2(C)C1
InChIInChI=1S/C12H20O2/c1-3-4-9-5-6-10-11(13)14-8-12(10,2)7-9/h9-10H,3-8H2,1-2H3
InChIKeyLNHGHRNGMOKEFG-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (CID 143875983) is 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is CCCC1CCC2C(=O)OCC2(C)C1.
What is the InChIKey of 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is LNHGHRNGMOKEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-9-5-6-10-11(13)14-8-12(10,2)7-9/h9-10H,3-8H2,1-2H3.
What are the key properties of 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 143875983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).