4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol

C24H40O2 — CID 23442857

IUPAC4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol
SMILESCCCCCCCCC1Cc2c(c(C(C)(C)C)cc(O)c2C(C)(C)C)O1
InChIInChI=1S/C24H40O2/c1-8-9-10-11-12-13-14-17-15-18-21(24(5,6)7)20(25)16-19(22(18)26-17)23(2,3)4/h16-17,25H,8-15H2,1-7H3
InChIKeyIMKDKTNNSMKXIQ-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.04
Rot. Bonds7

About 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol

4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol (PubChem CID 23442857) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol
PubChem CID23442857
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol
SMILESCCCCCCCCC1Cc2c(c(C(C)(C)C)cc(O)c2C(C)(C)C)O1
InChIInChI=1S/C24H40O2/c1-8-9-10-11-12-13-14-17-15-18-21(24(5,6)7)20(25)16-19(22(18)26-17)23(2,3)4/h16-17,25H,8-15H2,1-7H3
InChIKeyIMKDKTNNSMKXIQ-UHFFFAOYSA-N
XLogP7.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol with MolForge

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Launch Full Analysis

Related Compounds

2-pentyl-4-propyl-2,3-dihydro-1-benzofuran-5,7-diol
CID 139705017
4-dodecyloxetan-2-one
CID 90110174
2-hexyl-3,5-dihydro-2H-furo[3,2-c]quinolin-4-one
CID 101102984
4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol
CID 18433164
6-butyl-2-hexyl-2,3-dihydropyran-4-one
CID 86057082
4-butoxy-2,5-ditert-butyl-3-methylphenol
CID 59123457
(2R)-5,7-dimethoxy-2-pentyl-2,3-dihydro-1-benzofuran
CID 131847505
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol
CID 163072146
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
4-tert-butyl-1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-7-methyl-2,3-dihydro-1H-inden-5-ol
CID 142321868
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 11012219

Frequently Asked Questions

What is the IUPAC name of 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol?
The IUPAC name of 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol (CID 23442857) is 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol.
What is the SMILES notation for 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol?
The canonical SMILES for 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol is CCCCCCCCC1Cc2c(c(C(C)(C)C)cc(O)c2C(C)(C)C)O1.
What is the InChIKey of 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol?
The InChIKey is IMKDKTNNSMKXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-8-9-10-11-12-13-14-17-15-18-21(24(5,6)7)20(25)16-19(22(18)26-17)23(2,3)4/h16-17,25H,8-15H2,1-7H3.
What are the key properties of 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol?
4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol has a molecular weight of 360.58 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol is sourced from PubChem (CID 23442857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).