dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate

C36H46O4 — CID 139940268

IUPACdimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
SMILESCCCCc1c2c(c(CCCC)c(C(=O)OC)c1C(=O)OC)Cc1c(c(CCC)c3ccccc3c1CCC)C2
InChIInChI=1S/C36H46O4/c1-7-11-17-27-31-21-29-23(15-9-3)25-19-13-14-20-26(25)24(16-10-4)30(29)22-32(31)28(18-12-8-2)34(36(38)40-6)33(27)35(37)39-5/h13-14,19-20H,7-12,15-18,21-22H2,1-6H3
InChIKeyXBAMELVDOZTJIB-UHFFFAOYSA-N
MW542.76 g/mol
LogP8.50
Rot. Bonds12

About dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate

dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate (PubChem CID 139940268) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
PubChem CID139940268
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Namedimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
SMILESCCCCc1c2c(c(CCCC)c(C(=O)OC)c1C(=O)OC)Cc1c(c(CCC)c3ccccc3c1CCC)C2
InChIInChI=1S/C36H46O4/c1-7-11-17-27-31-21-29-23(15-9-3)25-19-13-14-20-26(25)24(16-10-4)30(29)22-32(31)28(18-12-8-2)34(36(38)40-6)33(27)35(37)39-5/h13-14,19-20H,7-12,15-18,21-22H2,1-6H3
InChIKeyXBAMELVDOZTJIB-UHFFFAOYSA-N
XLogP8.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940146
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
ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate
CID 23067087
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
9,10-dibutylanthracene
CID 605822
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate (CID 139940268) is dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate is CCCCc1c2c(c(CCCC)c(C(=O)OC)c1C(=O)OC)Cc1c(c(CCC)c3ccccc3c1CCC)C2.
What is the InChIKey of dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate?
The InChIKey is XBAMELVDOZTJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4/c1-7-11-17-27-31-21-29-23(15-9-3)25-19-13-14-20-26(25)24(16-10-4)30(29)22-32(31)28(18-12-8-2)34(36(38)40-6)33(27)35(37)39-5/h13-14,19-20H,7-12,15-18,21-22H2,1-6H3.
What are the key properties of dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate?
dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate has a molecular weight of 542.76 g/mol, XLogP of 8.50, 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-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate is sourced from PubChem (CID 139940268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).