(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol

C12H20O2 — CID 596651

IUPAC(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol
SMILESCC1(C)CCCC2(C)OC(CO)C=C12
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)10(11)7-9(8-13)14-12/h7,9,13H,4-6,8H2,1-3H3
InChIKeyYMLKMHGLIYIWCQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.27
Rot. Bonds1

About (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol

(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol (PubChem CID 596651) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol.

Molecular Properties

Compound Name(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol
PubChem CID596651
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol
SMILESCC1(C)CCCC2(C)OC(CO)C=C12
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)10(11)7-9(8-13)14-12/h7,9,13H,4-6,8H2,1-3H3
InChIKeyYMLKMHGLIYIWCQ-UHFFFAOYSA-N
XLogP2.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol?
The IUPAC name of (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol (CID 596651) is (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol.
What is the SMILES notation for (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol?
The canonical SMILES for (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol is CC1(C)CCCC2(C)OC(CO)C=C12.
What is the InChIKey of (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol?
The InChIKey is YMLKMHGLIYIWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)10(11)7-9(8-13)14-12/h7,9,13H,4-6,8H2,1-3H3.
What are the key properties of (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol?
(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol has a molecular weight of 196.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)methanol is sourced from PubChem (CID 596651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).