6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran

C12H16O2 — CID 11332995

IUPAC6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
SMILESC=CCOCC1=CCC2COCC2=C1
InChIInChI=1S/C12H16O2/c1-2-5-13-7-10-3-4-11-8-14-9-12(11)6-10/h2-3,6,11H,1,4-5,7-9H2
InChIKeyBGSZUYJMSRQNRA-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.09
Rot. Bonds4

About 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran

6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran (PubChem CID 11332995) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
PubChem CID11332995
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
SMILESC=CCOCC1=CCC2COCC2=C1
InChIInChI=1S/C12H16O2/c1-2-5-13-7-10-3-4-11-8-14-9-12(11)6-10/h2-3,6,11H,1,4-5,7-9H2
InChIKeyBGSZUYJMSRQNRA-UHFFFAOYSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran?
The IUPAC name of 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran (CID 11332995) is 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran.
What is the SMILES notation for 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran?
The canonical SMILES for 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran is C=CCOCC1=CCC2COCC2=C1.
What is the InChIKey of 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran?
The InChIKey is BGSZUYJMSRQNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-5-13-7-10-3-4-11-8-14-9-12(11)6-10/h2-3,6,11H,1,4-5,7-9H2.
What are the key properties of 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran?
6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran has a molecular weight of 192.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran is sourced from PubChem (CID 11332995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).