3-methyl-3-prop-2-enyl-2H-1-benzofuran

C12H14O — CID 101045859

IUPAC3-methyl-3-prop-2-enyl-2H-1-benzofuran
SMILESC=CCC1(C)COc2ccccc21
InChIInChI=1S/C12H14O/c1-3-8-12(2)9-13-11-7-5-4-6-10(11)12/h3-7H,1,8-9H2,2H3
InChIKeyNXDPAMNVINPBQL-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.91
Rot. Bonds2

About 3-methyl-3-prop-2-enyl-2H-1-benzofuran

3-methyl-3-prop-2-enyl-2H-1-benzofuran (PubChem CID 101045859) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-methyl-3-prop-2-enyl-2H-1-benzofuran.

Molecular Properties

Compound Name3-methyl-3-prop-2-enyl-2H-1-benzofuran
PubChem CID101045859
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-methyl-3-prop-2-enyl-2H-1-benzofuran
SMILESC=CCC1(C)COc2ccccc21
InChIInChI=1S/C12H14O/c1-3-8-12(2)9-13-11-7-5-4-6-10(11)12/h3-7H,1,8-9H2,2H3
InChIKeyNXDPAMNVINPBQL-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.91
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 3-methyl-3-prop-2-enyl-2H-1-benzofuran?
The IUPAC name of 3-methyl-3-prop-2-enyl-2H-1-benzofuran (CID 101045859) is 3-methyl-3-prop-2-enyl-2H-1-benzofuran.
What is the SMILES notation for 3-methyl-3-prop-2-enyl-2H-1-benzofuran?
The canonical SMILES for 3-methyl-3-prop-2-enyl-2H-1-benzofuran is C=CCC1(C)COc2ccccc21.
What is the InChIKey of 3-methyl-3-prop-2-enyl-2H-1-benzofuran?
The InChIKey is NXDPAMNVINPBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-8-12(2)9-13-11-7-5-4-6-10(11)12/h3-7H,1,8-9H2,2H3.
What are the key properties of 3-methyl-3-prop-2-enyl-2H-1-benzofuran?
3-methyl-3-prop-2-enyl-2H-1-benzofuran has a molecular weight of 174.24 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-prop-2-enyl-2H-1-benzofuran is sourced from PubChem (CID 101045859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).