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

C10H14O — CID 584863

IUPAC3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CCC2C(=C)COC2C1
InChIInChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h9-10H,1-6H2
InChIKeyXPDXSIYURCKZBY-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.30
Rot. Bonds

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

3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran (PubChem CID 584863) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran.

Molecular Properties

Compound Name3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran
PubChem CID584863
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran
SMILESC=C1CCC2C(=C)COC2C1
InChIInChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h9-10H,1-6H2
InChIKeyXPDXSIYURCKZBY-UHFFFAOYSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.30
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

6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran
CID 22216621
(1R)-1-methyl-3-methylidenecyclopentane
CID 58904772
2-methylidene-1,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromene
CID 91128535
N-methyl-3-methylidenecyclopentan-1-amine
CID 118465738
6-methylidene-2,4a,5,7,8,8a-hexahydronaphthalen-1-one
CID 123297346
5-methylidene-1,2,3,3a,4,6,7,7a-octahydroindazole
CID 91292382
(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol
CID 11367414
2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-methylideneoxane
CID 23458136
4-methylidene-2-propan-2-yloxolane
CID 154592638
1-bromo-2-chloro-4-methylidenecyclohexane
CID 91109403
3-methylidenecyclopentane-1-carboxylic acid
CID 18614353
7-methyl-3-methylidene-5-propan-2-yl-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran
CID 20764071

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran?
The IUPAC name of 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran (CID 584863) is 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran.
What is the SMILES notation for 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran?
The canonical SMILES for 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran is C=C1CCC2C(=C)COC2C1.
What is the InChIKey of 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran?
The InChIKey is XPDXSIYURCKZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h9-10H,1-6H2.
What are the key properties of 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran?
3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran has a molecular weight of 150.22 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran is sourced from PubChem (CID 584863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).