3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane

C12H20O — CID 144601796

IUPAC3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane
SMILESCC.CC1=C2COCC2(C)CC=C1
InChIInChI=1S/C10H14O.C2H6/c1-8-4-3-5-10(2)7-11-6-9(8)10;1-2/h3-4H,5-7H2,1-2H3;1-2H3
InChIKeyVBAHTIWZYRMERR-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.33
Rot. Bonds

About 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane

3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane (PubChem CID 144601796) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane.

Molecular Properties

Compound Name3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane
PubChem CID144601796
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane
SMILESCC.CC1=C2COCC2(C)CC=C1
InChIInChI=1S/C10H14O.C2H6/c1-8-4-3-5-10(2)7-11-6-9(8)10;1-2/h3-4H,5-7H2,1-2H3;1-2H3
InChIKeyVBAHTIWZYRMERR-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,7-Tetrahydroisobenzofuran
CID 21849955
Tetrahydroisobenzofuran
CID 22708525
6-(Prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
CID 11332995
(3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene
CID 11472969
3a-methyl-3,4,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran
CID 102285343
5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran
CID 134993821
(8aR)-4,8a-dimethyl-1,3,7,8-tetrahydrocyclohepta[c]furan
CID 135054971
8-Ethenyl-9-methyl-4-methylidene-6-oxaspiro[2.6]non-8-ene
CID 86186354
1-Methyl-1,3,3a,4-tetrahydro-2-benzofuran
CID 17956373
2,2,3,3-Tetramethyl-3a,7a-dihydro-1-benzofuran
CID 59930164
3a,5,7a-Trimethyl-2,3-dihydro-1-benzofuran
CID 67560117
6-ethoxy-7,7-dimethyl-6H-cyclopenta[c]pyran
CID 67921715

Frequently Asked Questions

What is the IUPAC name of 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane?
The IUPAC name of 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane (CID 144601796) is 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane.
What is the SMILES notation for 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane?
The canonical SMILES for 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane is CC.CC1=C2COCC2(C)CC=C1.
What is the InChIKey of 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane?
The InChIKey is VBAHTIWZYRMERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C2H6/c1-8-4-3-5-10(2)7-11-6-9(8)10;1-2/h3-4H,5-7H2,1-2H3;1-2H3.
What are the key properties of 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane?
3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane has a molecular weight of 180.29 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7-dimethyl-3,4-dihydro-1H-2-benzofuran;ethane is sourced from PubChem (CID 144601796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).