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

C10H16O2 — CID 14344498

IUPAC3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CCCC2C(C)C(=O)OC12
InChIInChI=1S/C10H16O2/c1-6-4-3-5-8-7(2)10(11)12-9(6)8/h6-9H,3-5H2,1-2H3
InChIKeyVXICGGDVBCOBQK-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.98
Rot. Bonds

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

3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 14344498) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID14344498
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CCCC2C(C)C(=O)OC12
InChIInChI=1S/C10H16O2/c1-6-4-3-5-8-7(2)10(11)12-9(6)8/h6-9H,3-5H2,1-2H3
InChIKeyVXICGGDVBCOBQK-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 14344498) is 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC1CCCC2C(C)C(=O)OC12.
What is the InChIKey of 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is VXICGGDVBCOBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-4-3-5-8-7(2)10(11)12-9(6)8/h6-9H,3-5H2,1-2H3.
What are the key properties of 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 14344498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).