2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran

C9H12O — CID 12614934

IUPAC2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran
SMILESCC1CC2C=CC=CC2O1
InChIInChI=1S/C9H12O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7-9H,6H2,1H3
InChIKeyUCUBSKQZUBCPRD-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.91
Rot. Bonds

About 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran

2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran (PubChem CID 12614934) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran
PubChem CID12614934
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran
SMILESCC1CC2C=CC=CC2O1
InChIInChI=1S/C9H12O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7-9H,6H2,1H3
InChIKeyUCUBSKQZUBCPRD-UHFFFAOYSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Marmelo oxide B
CID 14379831
Marmelo oxide A
CID 14379832
4-Methyl-2-(3-methylbuta-1,3-dienyl)oxolane
CID 86247097
(3aR,7aR)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran
CID 162908127
3,9-Oxy-mentha-1,8(10)-diene
CID 22216621
4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]oxolane
CID 131751905
11-Oxatricyclo[6.2.1.02,7]undeca-2,5,9-triene
CID 134977567
4a,5a,9a,9b-Tetrahydrodibenzofuran
CID 153874
Tetrahydrobenzo[b]pyran
CID 15824515
2,3,3a,7a-Tetrahydro-1-benzofuran
CID 17876141
5-Methoxymethyl-7-oxa-2-norbornene
CID 22600968
Tetrahydroisobenzofuran
CID 22708525

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
The IUPAC name of 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran (CID 12614934) is 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran.
What is the SMILES notation for 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
The canonical SMILES for 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran is CC1CC2C=CC=CC2O1.
What is the InChIKey of 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
The InChIKey is UCUBSKQZUBCPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7-9H,6H2,1H3.
What are the key properties of 2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran has a molecular weight of 136.19 g/mol, XLogP of 1.91, 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,7a-tetrahydro-1-benzofuran is sourced from PubChem (CID 12614934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).