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

C9H16O — CID 547926

IUPAC2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCC1CC2CCCCC2O1
InChIInChI=1S/C9H16O/c1-7-6-8-4-2-3-5-9(8)10-7/h7-9H,2-6H2,1H3
InChIKeyVCHIIUXIMFPSKT-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.35
Rot. Bonds

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

2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 547926) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID547926
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCC1CC2CCCCC2O1
InChIInChI=1S/C9H16O/c1-7-6-8-4-2-3-5-9(8)10-7/h7-9H,2-6H2,1H3
InChIKeyVCHIIUXIMFPSKT-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(Iodomethyl)-octahydro-1-benzofuran
CID 13397002
Octahydro-1-benzofuran
CID 139105
1-Methoxy-2-methylcyclohexane
CID 12546406
Cyclohexane, (1-methoxyethyl)-
CID 106834
(3aR)-2-(iodomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 44361911
(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 167065217
cis1Methoxy 2methyl cyclohexane
CID 11137184
2-(Cyclohexylmethyl)oxolane
CID 14027486
Dodecahydrodibenzofuran
CID 21893810
Cyclohexyltetrahydrofuran
CID 69429853
7-Iodo-octahydro-1-benzofuran
CID 132353717
Trifluoro-octahydrobenzofuran
CID 177256112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 547926) is 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is CC1CC2CCCCC2O1.
What is the InChIKey of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is VCHIIUXIMFPSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7-6-8-4-2-3-5-9(8)10-7/h7-9H,2-6H2,1H3.
What are the key properties of 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 140.23 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 547926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).