3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol

C18H26O2 — CID 115836469

IUPAC3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol
SMILESCc1cccc2cc(C(O)CC(C)CC(C)(C)C)oc12
InChIInChI=1S/C18H26O2/c1-12(11-18(3,4)5)9-15(19)16-10-14-8-6-7-13(2)17(14)20-16/h6-8,10,12,15,19H,9,11H2,1-5H3
InChIKeyYEJXQLGIJYFSLH-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.24
Rot. Bonds4

About 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol

3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol (PubChem CID 115836469) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol
PubChem CID115836469
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol
SMILESCc1cccc2cc(C(O)CC(C)CC(C)(C)C)oc12
InChIInChI=1S/C18H26O2/c1-12(11-18(3,4)5)9-15(19)16-10-14-8-6-7-13(2)17(14)20-16/h6-8,10,12,15,19H,9,11H2,1-5H3
InChIKeyYEJXQLGIJYFSLH-UHFFFAOYSA-N
XLogP5.24
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-ol
CID 115836093
3-methoxy-3-methyl-1-(7-methyl-1-benzofuran-2-yl)butan-1-ol
CID 103027711
1-(7-methyl-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanol
CID 114726617
1-(7-fluoro-1-benzofuran-2-yl)-3-methylpentan-1-ol
CID 115836909
1-(7-chloro-1-benzofuran-2-yl)-3-methylpentan-1-ol
CID 115837469
(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
CID 132500627
1-(7-methyl-1-benzofuran-2-yl)-2-phenoxyethanol
CID 114726451
1-(7-methyl-1-benzofuran-2-yl)-4-phenylbutan-1-ol
CID 105129309
2-ethoxy-2-methyl-1-(7-methyl-1-benzofuran-2-yl)propan-1-ol
CID 114727377
3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol
CID 103312648
2-(3-methoxyphenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanol
CID 114726335
1-(7-methyl-1-benzofuran-2-yl)-3-pyridin-4-ylpropan-1-ol
CID 105129255

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol?
The IUPAC name of 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol (CID 115836469) is 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol.
What is the SMILES notation for 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol?
The canonical SMILES for 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol is Cc1cccc2cc(C(O)CC(C)CC(C)(C)C)oc12.
What is the InChIKey of 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol?
The InChIKey is YEJXQLGIJYFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-12(11-18(3,4)5)9-15(19)16-10-14-8-6-7-13(2)17(14)20-16/h6-8,10,12,15,19H,9,11H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol?
3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol has a molecular weight of 274.40 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol is sourced from PubChem (CID 115836469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).