1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

C10H18O — CID 556896

IUPAC1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCC1OC(C)C2CCCCC12
InChIInChI=1S/C10H18O/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7-10H,3-6H2,1-2H3
InChIKeyDREOHWBNMQXBDU-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.60
Rot. Bonds

About 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (PubChem CID 556896) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.

Molecular Properties

Compound Name1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
PubChem CID556896
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCC1OC(C)C2CCCCC12
InChIInChI=1S/C10H18O/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7-10H,3-6H2,1-2H3
InChIKeyDREOHWBNMQXBDU-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The IUPAC name of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (CID 556896) is 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.
What is the SMILES notation for 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The canonical SMILES for 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is CC1OC(C)C2CCCCC12.
What is the InChIKey of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The InChIKey is DREOHWBNMQXBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-7-9-5-3-4-6-10(9)8(2)11-7/h7-10H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran has a molecular weight of 154.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is sourced from PubChem (CID 556896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).