tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate

C46H66O10 — CID 2747939

IUPACtetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
SMILESCCCCCCCCCCCCOc1c2cc(C(=O)OC)c(C(=O)OC)cc2c(OCCCCCCCCCCCC)c2cc(C(=O)OC)c(C(=O)OC)cc12
InChIInChI=1S/C46H66O10/c1-7-9-11-13-15-17-19-21-23-25-27-55-41-33-29-37(43(47)51-3)39(45(49)53-5)31-35(33)42(56-28-26-24-22-20-18-16-14-12-10-8-2)36-32-40(46(50)54-6)38(30-34(36)41)44(48)52-4/h29-32H,7-28H2,1-6H3
InChIKeyQJQBYOVOXYADPJ-UHFFFAOYSA-N
MW779.02 g/mol
LogP11.74
Rot. Bonds28

About tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate

tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate (PubChem CID 2747939) has the molecular formula C46H66O10 and a molecular weight of 779.02 g/mol. Its IUPAC name is tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
PubChem CID2747939
Molecular FormulaC46H66O10
Molecular Weight779.02 g/mol
Exact Mass778.47
IUPAC Nametetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
SMILESCCCCCCCCCCCCOc1c2cc(C(=O)OC)c(C(=O)OC)cc2c(OCCCCCCCCCCCC)c2cc(C(=O)OC)c(C(=O)OC)cc12
InChIInChI=1S/C46H66O10/c1-7-9-11-13-15-17-19-21-23-25-27-55-41-33-29-37(43(47)51-3)39(45(49)53-5)31-35(33)42(56-28-26-24-22-20-18-16-14-12-10-8-2)36-32-40(46(50)54-6)38(30-34(36)41)44(48)52-4/h29-32H,7-28H2,1-6H3
InChIKeyQJQBYOVOXYADPJ-UHFFFAOYSA-N
XLogP11.74
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
methyl 3-amino-2-methoxy-5-octoxybenzoate
CID 102129400
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid
CID 67507592
methyl 2-fluoro-4-octoxybenzoate
CID 59683755

Frequently Asked Questions

What is the IUPAC name of tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate?
The IUPAC name of tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate (CID 2747939) is tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate is CCCCCCCCCCCCOc1c2cc(C(=O)OC)c(C(=O)OC)cc2c(OCCCCCCCCCCCC)c2cc(C(=O)OC)c(C(=O)OC)cc12.
What is the InChIKey of tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate?
The InChIKey is QJQBYOVOXYADPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O10/c1-7-9-11-13-15-17-19-21-23-25-27-55-41-33-29-37(43(47)51-3)39(45(49)53-5)31-35(33)42(56-28-26-24-22-20-18-16-14-12-10-8-2)36-32-40(46(50)54-6)38(30-34(36)41)44(48)52-4/h29-32H,7-28H2,1-6H3.
What are the key properties of tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate?
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate has a molecular weight of 779.02 g/mol, XLogP of 11.74, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 2747939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).