butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate

C31H42O2 — CID 54355486

IUPACbutyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
SMILESCCCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC(C)C)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C31H42O2/c1-9-10-15-33-29(32)24-13-11-23(12-14-24)17-22(4)26-19-28-27(18-25(26)16-21(2)3)30(5,6)20-31(28,7)8/h11-14,17-19,21H,9-10,15-16,20H2,1-8H3
InChIKeyUIUWQYNEZLKKLI-UHFFFAOYSA-N
MW446.68 g/mol
LogP8.36
Rot. Bonds8

About butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate

butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate (PubChem CID 54355486) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
PubChem CID54355486
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Namebutyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
SMILESCCCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC(C)C)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C31H42O2/c1-9-10-15-33-29(32)24-13-11-23(12-14-24)17-22(4)26-19-28-27(18-25(26)16-21(2)3)30(5,6)20-31(28,7)8/h11-14,17-19,21H,9-10,15-16,20H2,1-8H3
InChIKeyUIUWQYNEZLKKLI-UHFFFAOYSA-N
XLogP8.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54257451
propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54044368
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
(4-aminophenyl) 4-[2-(6-butyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70455322
(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70456249
ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54079197
4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70456216
(4-aminophenyl) 4-[(Z)-2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 68534397
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
The IUPAC name of butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate (CID 54355486) is butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate.
What is the SMILES notation for butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
The canonical SMILES for butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate is CCCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC(C)C)C(C)(C)CC3(C)C)cc1.
What is the InChIKey of butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
The InChIKey is UIUWQYNEZLKKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2/c1-9-10-15-33-29(32)24-13-11-23(12-14-24)17-22(4)26-19-28-27(18-25(26)16-21(2)3)30(5,6)20-31(28,7)8/h11-14,17-19,21H,9-10,15-16,20H2,1-8H3.
What are the key properties of butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate has a molecular weight of 446.68 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 54355486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).