dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate

C38H54O4 — CID 101152709

IUPACdimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate
SMILESCCCCc1c2c(c(CCCC)c3c1Cc1c(c(CCCC)c(C(=O)OC)c(C(=O)OC)c1CCCC)C3)CCCC2
InChIInChI=1S/C38H54O4/c1-7-11-17-27-25-21-15-16-22-26(25)28(18-12-8-2)32-24-34-30(20-14-10-4)36(38(40)42-6)35(37(39)41-5)29(19-13-9-3)33(34)23-31(27)32/h7-24H2,1-6H3
InChIKeyVZGROVKAYSPWBG-UHFFFAOYSA-N
MW574.85 g/mol
LogP9.00
Rot. Bonds14

About dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate

dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate (PubChem CID 101152709) has the molecular formula C38H54O4 and a molecular weight of 574.85 g/mol. Its IUPAC name is dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate
PubChem CID101152709
Molecular FormulaC38H54O4
Molecular Weight574.85 g/mol
Exact Mass574.40
IUPAC Namedimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate
SMILESCCCCc1c2c(c(CCCC)c3c1Cc1c(c(CCCC)c(C(=O)OC)c(C(=O)OC)c1CCCC)C3)CCCC2
InChIInChI=1S/C38H54O4/c1-7-11-17-27-25-21-15-16-22-26(25)28(18-12-8-2)32-24-34-30(20-14-10-4)36(38(40)42-6)35(37(39)41-5)29(19-13-9-3)33(34)23-31(27)32/h7-24H2,1-6H3
InChIKeyVZGROVKAYSPWBG-UHFFFAOYSA-N
XLogP9.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940268
dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940146
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
CID 11974568
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate
CID 89234267
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998
methyl 2-butyl-5-oxocyclopentene-1-carboxylate
CID 10058509

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate (CID 101152709) is dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate is CCCCc1c2c(c(CCCC)c3c1Cc1c(c(CCCC)c(C(=O)OC)c(C(=O)OC)c1CCCC)C3)CCCC2.
What is the InChIKey of dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate?
The InChIKey is VZGROVKAYSPWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O4/c1-7-11-17-27-25-21-15-16-22-26(25)28(18-12-8-2)32-24-34-30(20-14-10-4)36(38(40)42-6)35(37(39)41-5)29(19-13-9-3)33(34)23-31(27)32/h7-24H2,1-6H3.
What are the key properties of dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate?
dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate has a molecular weight of 574.85 g/mol, XLogP of 9.00, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate is sourced from PubChem (CID 101152709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).