dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate

C38H50O4 — CID 139940146

IUPACdimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
SMILESCCCCc1c2c(c(CCCC)c(C(=O)OC)c1C(=O)OC)Cc1c(c(CC(C)C)c3ccccc3c1CC(C)C)C2
InChIInChI=1S/C38H50O4/c1-9-11-15-27-31-21-33-29(19-23(3)4)25-17-13-14-18-26(25)30(20-24(5)6)34(33)22-32(31)28(16-12-10-2)36(38(40)42-8)35(27)37(39)41-7/h13-14,17-18,23-24H,9-12,15-16,19-22H2,1-8H3
InChIKeyYSWRBNFINVOARV-UHFFFAOYSA-N
MW570.81 g/mol
LogP8.99
Rot. Bonds12

About dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate

dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate (PubChem CID 139940146) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
PubChem CID139940146
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Namedimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
SMILESCCCCc1c2c(c(CCCC)c(C(=O)OC)c1C(=O)OC)Cc1c(c(CC(C)C)c3ccccc3c1CC(C)C)C2
InChIInChI=1S/C38H50O4/c1-9-11-15-27-31-21-33-29(19-23(3)4)25-17-13-14-18-26(25)30(20-24(5)6)34(33)22-32(31)28(16-12-10-2)36(38(40)42-8)35(27)37(39)41-7/h13-14,17-18,23-24H,9-12,15-16,19-22H2,1-8H3
InChIKeyYSWRBNFINVOARV-UHFFFAOYSA-N
XLogP8.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940268
dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate
CID 101152709
dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
CID 11974568
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
methyl 2-(2-methylpropyl)naphthalene-1-carboxylate
CID 141020633
9,10-dibutylanthracene
CID 605822
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate
CID 89234267
methyl benzoate;pentane
CID 142510193
trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 122206064
ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate
CID 23067087

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate (CID 139940146) is dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate is CCCCc1c2c(c(CCCC)c(C(=O)OC)c1C(=O)OC)Cc1c(c(CC(C)C)c3ccccc3c1CC(C)C)C2.
What is the InChIKey of dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate?
The InChIKey is YSWRBNFINVOARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O4/c1-9-11-15-27-31-21-33-29(19-23(3)4)25-17-13-14-18-26(25)30(20-24(5)6)34(33)22-32(31)28(16-12-10-2)36(38(40)42-8)35(27)37(39)41-7/h13-14,17-18,23-24H,9-12,15-16,19-22H2,1-8H3.
What are the key properties of dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate?
dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate has a molecular weight of 570.81 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate is sourced from PubChem (CID 139940146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).