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

C9H14O2 — CID 549054

IUPAC3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2CCCCC12
InChIInChI=1S/C9H14O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h6-8H,2-5H2,1H3
InChIKeyLRCFBLCWYSNMBD-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.74
Rot. Bonds

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

3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 549054) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID549054
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2CCCCC12
InChIInChI=1S/C9H14O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h6-8H,2-5H2,1H3
InChIKeyLRCFBLCWYSNMBD-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 549054) is 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CC1OC(=O)C2CCCCC12.
What is the InChIKey of 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is LRCFBLCWYSNMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h6-8H,2-5H2,1H3.
What are the key properties of 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 549054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).