3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C11H18O2 — CID 170261096

IUPAC3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCC1OC(=O)C2CC(C)CCC12
InChIInChI=1S/C11H18O2/c1-3-10-8-5-4-7(2)6-9(8)11(12)13-10/h7-10H,3-6H2,1-2H3
InChIKeyLRABDPDBVJRRPG-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.37
Rot. Bonds1

About 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 170261096) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID170261096
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCC1OC(=O)C2CC(C)CCC12
InChIInChI=1S/C11H18O2/c1-3-10-8-5-4-7(2)6-9(8)11(12)13-10/h7-10H,3-6H2,1-2H3
InChIKeyLRABDPDBVJRRPG-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,4R,6aR)-4-ethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-6-one
CID 11819270
(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
CID 59895535
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 15852575
(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
CID 139311404
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
(3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 27235333
(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
CID 53348666
3-chloro-5-ethyl-4-methyloxolan-2-one
CID 126550365

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 170261096) is 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CCC1OC(=O)C2CC(C)CCC12.
What is the InChIKey of 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is LRABDPDBVJRRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-10-8-5-4-7(2)6-9(8)11(12)13-10/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 170261096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).