6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol

C22H28O3 — CID 139711635

IUPAC6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
SMILESCCCCOc1cc2c(cc1O)C(C)(c1ccc(O)cc1)CC2(C)C
InChIInChI=1S/C22H28O3/c1-5-6-11-25-20-13-17-18(12-19(20)24)22(4,14-21(17,2)3)15-7-9-16(23)10-8-15/h7-10,12-13,23-24H,5-6,11,14H2,1-4H3
InChIKeyWTOCVBDWTVXODJ-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.26
Rot. Bonds5

About 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol

6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol (PubChem CID 139711635) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol.

Molecular Properties

Compound Name6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
PubChem CID139711635
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
SMILESCCCCOc1cc2c(cc1O)C(C)(c1ccc(O)cc1)CC2(C)C
InChIInChI=1S/C22H28O3/c1-5-6-11-25-20-13-17-18(12-19(20)24)22(4,14-21(17,2)3)15-7-9-16(23)10-8-15/h7-10,12-13,23-24H,5-6,11,14H2,1-4H3
InChIKeyWTOCVBDWTVXODJ-UHFFFAOYSA-N
XLogP5.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
The IUPAC name of 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol (CID 139711635) is 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol.
What is the SMILES notation for 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
The canonical SMILES for 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol is CCCCOc1cc2c(cc1O)C(C)(c1ccc(O)cc1)CC2(C)C.
What is the InChIKey of 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
The InChIKey is WTOCVBDWTVXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-5-6-11-25-20-13-17-18(12-19(20)24)22(4,14-21(17,2)3)15-7-9-16(23)10-8-15/h7-10,12-13,23-24H,5-6,11,14H2,1-4H3.
What are the key properties of 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol?
6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol has a molecular weight of 340.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol is sourced from PubChem (CID 139711635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).