methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate

C30H30O2 — CID 21217163

IUPACmethyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(C#CC(C)(C)C)=CCC4(C)C)cc1
InChIInChI=1S/C30H30O2/c1-29(2,3)15-13-21-14-16-30(4,5)27-19-24-12-11-23(17-25(24)18-26(21)27)20-7-9-22(10-8-20)28(31)32-6/h7-12,14,17-19H,16H2,1-6H3
InChIKeyQQURUUWJZYNATO-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.41
Rot. Bonds2

About methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate

methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate (PubChem CID 21217163) has the molecular formula C30H30O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
PubChem CID21217163
Molecular FormulaC30H30O2
Molecular Weight422.57 g/mol
Exact Mass422.22
IUPAC Namemethyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(C#CC(C)(C)C)=CCC4(C)C)cc1
InChIInChI=1S/C30H30O2/c1-29(2,3)15-13-21-14-16-30(4,5)27-19-24-12-11-23(17-25(24)18-26(21)27)20-7-9-22(10-8-20)28(31)32-6/h7-12,14,17-19H,16H2,1-6H3
InChIKeyQQURUUWJZYNATO-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217156
methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217171
methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate
CID 21217157
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[2-acetyl-4-(4-methoxyphenyl)phenyl]benzoate
CID 146165919
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
CID 22000353
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The IUPAC name of methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate (CID 21217163) is methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The canonical SMILES for methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(C#CC(C)(C)C)=CCC4(C)C)cc1.
What is the InChIKey of methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The InChIKey is QQURUUWJZYNATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O2/c1-29(2,3)15-13-21-14-16-30(4,5)27-19-24-12-11-23(17-25(24)18-26(21)27)20-7-9-22(10-8-20)28(31)32-6/h7-12,14,17-19H,16H2,1-6H3.
What are the key properties of methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate has a molecular weight of 422.57 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate is sourced from PubChem (CID 21217163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).