dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate

C22H34O4 — CID 122444784

IUPACdipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1c(C)c(C)c(C)c(C)c1C(=O)OCCCCC
InChIInChI=1S/C22H34O4/c1-7-9-11-13-25-21(23)19-17(5)15(3)16(4)18(6)20(19)22(24)26-14-12-10-8-2/h7-14H2,1-6H3
InChIKeyMKXORQZCRCVSGC-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.61
Rot. Bonds10

About dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate

dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate (PubChem CID 122444784) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
PubChem CID122444784
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namedipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1c(C)c(C)c(C)c(C)c1C(=O)OCCCCC
InChIInChI=1S/C22H34O4/c1-7-9-11-13-25-21(23)19-17(5)15(3)16(4)18(6)20(19)22(24)26-14-12-10-8-2/h7-14H2,1-6H3
InChIKeyMKXORQZCRCVSGC-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate?
The IUPAC name of dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate (CID 122444784) is dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate?
The canonical SMILES for dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate is CCCCCOC(=O)c1c(C)c(C)c(C)c(C)c1C(=O)OCCCCC.
What is the InChIKey of dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate?
The InChIKey is MKXORQZCRCVSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-7-9-11-13-25-21(23)19-17(5)15(3)16(4)18(6)20(19)22(24)26-14-12-10-8-2/h7-14H2,1-6H3.
What are the key properties of dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate?
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 122444784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).