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

C9H12O — CID 91386770

IUPAC5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CCC2OC=CC2C1
InChIInChI=1S/C9H12O/c1-7-2-3-9-8(6-7)4-5-10-9/h4-5,8-9H,1-3,6H2
InChIKeyIOVPZXPLEJPYFQ-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds

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

5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran (PubChem CID 91386770) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran.

Molecular Properties

Compound Name5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran
PubChem CID91386770
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CCC2OC=CC2C1
InChIInChI=1S/C9H12O/c1-7-2-3-9-8(6-7)4-5-10-9/h4-5,8-9H,1-3,6H2
InChIKeyIOVPZXPLEJPYFQ-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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Related Compounds

4a,5,6,7,8,8a-Hexahydro-4H-1-benzopyran
CID 85782364
5-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
CID 91118805
7-fluoro-4-methylidene-5,6,7,7a-tetrahydro-3aH-1-benzofuran
CID 91355625
(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 13812078
cis-(1S,2R)-1-ethenyl-2-methoxycyclohexane
CID 14291129
trans-(1R,2R)-1-ethenyl-2-methoxycyclohexane
CID 14291130
2-Cyclohexyl-2,3-dihydrofuran
CID 135036725
3a,4,5,6,7,7a-Hexahydro-1-benzofuran
CID 13401477
1-Ethenyl-2-methoxycyclohexane
CID 14291128
(4R)-4-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 90192709
7-methylidene-4,5,6,7a-tetrahydro-3aH-1-benzofuran
CID 90895371
4-methylidene-5,6,7,7a-tetrahydro-3aH-1-benzofuran
CID 91066478

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran?
The IUPAC name of 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran (CID 91386770) is 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran.
What is the SMILES notation for 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran?
The canonical SMILES for 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran is C=C1CCC2OC=CC2C1.
What is the InChIKey of 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran?
The InChIKey is IOVPZXPLEJPYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-2-3-9-8(6-7)4-5-10-9/h4-5,8-9H,1-3,6H2.
What are the key properties of 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran?
5-methylidene-4,6,7,7a-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 5-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran is sourced from PubChem (CID 91386770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).