2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol

C11H16O3 — CID 123967878

IUPAC2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol
SMILESC=C1C=CC(O)C2OC(C(C)O)CC12
InChIInChI=1S/C11H16O3/c1-6-3-4-9(13)11-8(6)5-10(14-11)7(2)12/h3-4,7-13H,1,5H2,2H3
InChIKeyQKFNTMJKXJWUCD-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.63
Rot. Bonds1

About 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol

2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol (PubChem CID 123967878) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol
PubChem CID123967878
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol
SMILESC=C1C=CC(O)C2OC(C(C)O)CC12
InChIInChI=1S/C11H16O3/c1-6-3-4-9(13)11-8(6)5-10(14-11)7(2)12/h3-4,7-13H,1,5H2,2H3
InChIKeyQKFNTMJKXJWUCD-UHFFFAOYSA-N
XLogP0.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol?
The IUPAC name of 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol (CID 123967878) is 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol.
What is the SMILES notation for 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol?
The canonical SMILES for 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol is C=C1C=CC(O)C2OC(C(C)O)CC12.
What is the InChIKey of 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol?
The InChIKey is QKFNTMJKXJWUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-3-4-9(13)11-8(6)5-10(14-11)7(2)12/h3-4,7-13H,1,5H2,2H3.
What are the key properties of 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol?
2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol has a molecular weight of 196.25 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-4-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-7-ol is sourced from PubChem (CID 123967878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).