2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol

C12H22O2 — CID 85299411

IUPAC2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
SMILESCCCCC1OC2CCCCC2C1O
InChIInChI=1S/C12H22O2/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-11/h9-13H,2-8H2,1H3
InChIKeyCERDIFANDRHJLT-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.50
Rot. Bonds3

About 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol

2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol (PubChem CID 85299411) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol.

Molecular Properties

Compound Name2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
PubChem CID85299411
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
SMILESCCCCC1OC2CCCCC2C1O
InChIInChI=1S/C12H22O2/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-11/h9-13H,2-8H2,1H3
InChIKeyCERDIFANDRHJLT-UHFFFAOYSA-N
XLogP2.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol with MolForge

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Related Compounds

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CID 15440255
(7aS)-3-ethyl-2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 89284134
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
3-butyloxiran-2-ol;2-methyloxirane
CID 18471520
3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 121015643
9-butyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 59963526
(2R,3S)-2-butyl-4-pentyloxolan-3-ol
CID 10965887
(5S,6R)-5-heptyl-6-octyloxan-2-ol
CID 23401616
N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133834
4-amino-2-tetradecyloxolan-3-ol
CID 20764167
(2R,6R)-6-butyloxan-2-ol
CID 130757753
(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
CID 162408125

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
The IUPAC name of 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol (CID 85299411) is 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol.
What is the SMILES notation for 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
The canonical SMILES for 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol is CCCCC1OC2CCCCC2C1O.
What is the InChIKey of 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
The InChIKey is CERDIFANDRHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-11/h9-13H,2-8H2,1H3.
What are the key properties of 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol has a molecular weight of 198.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol is sourced from PubChem (CID 85299411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).