2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran

C13H20O2 — CID 101427909

IUPAC2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran
SMILESC=C1C=C2CC(OCC)OC2C(C)(C)C1
InChIInChI=1S/C13H20O2/c1-5-14-11-7-10-6-9(2)8-13(3,4)12(10)15-11/h6,11-12H,2,5,7-8H2,1,3-4H3
InChIKeyIECLCDVTZFMPNJ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.05
Rot. Bonds2

About 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran

2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran (PubChem CID 101427909) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran
PubChem CID101427909
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran
SMILESC=C1C=C2CC(OCC)OC2C(C)(C)C1
InChIInChI=1S/C13H20O2/c1-5-14-11-7-10-6-9(2)8-13(3,4)12(10)15-11/h6,11-12H,2,5,7-8H2,1,3-4H3
InChIKeyIECLCDVTZFMPNJ-UHFFFAOYSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-5-methoxy-2-methyl-3,4-dimethylidene-2-(4-methylpent-3-enyl)oxolane
CID 101986646
4-Methyl-2-(4,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-dioxolan
CID 21263752
(4aS,9aS)-4a,8,8-trimethyl-4,6,7,9a-tetrahydroindeno[2,1-d][1,3]dioxine
CID 71126056
(4aR,9aR)-4a,8,8-trimethyl-4,6,7,9a-tetrahydroindeno[2,1-d][1,3]dioxine
CID 71126057
2-tert-butyl-5-(1-cyclohexyloxyethoxy)-1-propan-2-yl-2,3,4,5-tetrahydro-1H-indene
CID 123860472
(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane
CID 130470454
(3Z)-7-(methoxymethoxymethyl)-3-[1-(methoxymethoxy)propan-2-ylidene]-3a-methyl-4,5-dihydro-2H-indene
CID 139968513
(3E)-7-(methoxymethoxymethyl)-3-[1-(methoxymethoxy)propan-2-ylidene]-3a-methyl-4,5-dihydro-2H-indene
CID 139968517
1-Methoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene
CID 150581000
3-Butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran
CID 163708833
4-(methoxymethoxy)spiro[7,7a-dihydro-2H-1-benzofuran-3,1'-cyclopropane]
CID 163967485
5-Methoxy-2-methyl-3,4-dimethylidene-2-(4-methylpent-3-enyl)oxolane
CID 10585147

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran?
The IUPAC name of 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran (CID 101427909) is 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran.
What is the SMILES notation for 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran?
The canonical SMILES for 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran is C=C1C=C2CC(OCC)OC2C(C)(C)C1.
What is the InChIKey of 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran?
The InChIKey is IECLCDVTZFMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-14-11-7-10-6-9(2)8-13(3,4)12(10)15-11/h6,11-12H,2,5,7-8H2,1,3-4H3.
What are the key properties of 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran?
2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran has a molecular weight of 208.30 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7,7-dimethyl-5-methylidene-2,3,6,7a-tetrahydro-1-benzofuran is sourced from PubChem (CID 101427909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).