7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran

C9H12O — CID 90895371

IUPAC7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CCCC2C=COC12
InChIInChI=1S/C9H12O/c1-7-3-2-4-8-5-6-10-9(7)8/h5-6,8-9H,1-4H2
InChIKeyWYRVPQQMOFRIMA-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds

About 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran

7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran (PubChem CID 90895371) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran.

Molecular Properties

Compound Name7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
PubChem CID90895371
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CCCC2C=COC12
InChIInChI=1S/C9H12O/c1-7-3-2-4-8-5-6-10-9(7)8/h5-6,8-9H,1-4H2
InChIKeyWYRVPQQMOFRIMA-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
The IUPAC name of 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran (CID 90895371) is 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran.
What is the SMILES notation for 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
The canonical SMILES for 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran is C=C1CCCC2C=COC12.
What is the InChIKey of 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
The InChIKey is WYRVPQQMOFRIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-3-2-4-8-5-6-10-9(7)8/h5-6,8-9H,1-4H2.
What are the key properties of 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran?
7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran has a molecular weight of 136.19 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran is sourced from PubChem (CID 90895371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).