3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol

C19H28O2 — CID 142854520

IUPAC3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(C=CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C19H28O2/c1-11-12(2)17-15(13(3)16(11)20)14(19(7,8)21-17)9-10-18(4,5)6/h9-10,14,20H,1-8H3
InChIKeyLPUXHQYVMUKUAJ-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.17
Rot. Bonds1

About 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol

3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol (PubChem CID 142854520) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
PubChem CID142854520
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(C=CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C19H28O2/c1-11-12(2)17-15(13(3)16(11)20)14(19(7,8)21-17)9-10-18(4,5)6/h9-10,14,20H,1-8H3
InChIKeyLPUXHQYVMUKUAJ-UHFFFAOYSA-N
XLogP5.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol with MolForge

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Related Compounds

(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
CID 10040370
3-(methoxymethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
CID 142223313
methyl 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylate
CID 10355440
2,2,4,6,7-pentamethyl-3-[(4-methylpiperazin-1-yl)methyl]-3H-1-benzofuran-5-ol
CID 6918291
(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperazin-1-yl)methyl]-3H-1-benzofuran-5-ol
CID 11782131
(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride
CID 174392629
7-hydroxy-2,3a,5,6,8-pentamethyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1-one
CID 142093816
2,2,4,6,7-pentamethyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-3H-1-benzofuran-5-ol
CID 22238256
5,7,8-trimethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4,6-diol
CID 69055305
1,3,4,7,8,10-hexamethyl-5a,10b-dihydro-[1]benzofuro[2,3-b][1]benzofuran-2,9-diol
CID 59583912
(2S)-2-(2,2-dimethylpropyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 59125262
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,2-dimethylpropan-1-one
CID 72523898

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The IUPAC name of 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol (CID 142854520) is 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol.
What is the SMILES notation for 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The canonical SMILES for 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol is Cc1c(C)c2c(c(C)c1O)C(C=CC(C)(C)C)C(C)(C)O2.
What is the InChIKey of 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The InChIKey is LPUXHQYVMUKUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-11-12(2)17-15(13(3)16(11)20)14(19(7,8)21-17)9-10-18(4,5)6/h9-10,14,20H,1-8H3.
What are the key properties of 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol has a molecular weight of 288.43 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol is sourced from PubChem (CID 142854520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).