dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate

C34H34O4 — CID 11974045

IUPACdimethyl 1,4-dibutylpentacene-2,3-dicarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3cc4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C34H34O4/c1-5-7-13-27-29-19-25-17-23-15-21-11-9-10-12-22(21)16-24(23)18-26(25)20-30(29)28(14-8-6-2)32(34(36)38-4)31(27)33(35)37-3/h9-12,15-20H,5-8,13-14H2,1-4H3
InChIKeyGZQNTKSWVOGVIY-UHFFFAOYSA-N
MW506.64 g/mol
LogP8.56
Rot. Bonds8

About dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate

dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate (PubChem CID 11974045) has the molecular formula C34H34O4 and a molecular weight of 506.64 g/mol. Its IUPAC name is dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dibutylpentacene-2,3-dicarboxylate
PubChem CID11974045
Molecular FormulaC34H34O4
Molecular Weight506.64 g/mol
Exact Mass506.25
IUPAC Namedimethyl 1,4-dibutylpentacene-2,3-dicarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3cc4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C34H34O4/c1-5-7-13-27-29-19-25-17-23-15-21-11-9-10-12-22(21)16-24(23)18-26(25)20-30(29)28(14-8-6-2)32(34(36)38-4)31(27)33(35)37-3/h9-12,15-20H,5-8,13-14H2,1-4H3
InChIKeyGZQNTKSWVOGVIY-UHFFFAOYSA-N
XLogP8.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Methyl 2-naphthoate
CID 137605
3,4,9,10-Perylenetetracarboxylic dianhydride
CID 67191
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Cobaltous 2-naphthenic acid
CID 14048876
Ethyl 2-naphthoate
CID 76363
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
3-Perylenecarboxylic acid
CID 10990114
4-Phenylnaphtho[2,3-c]furan-1(3H)-one
CID 14376458
Magnesium naphthenate
CID 21264818

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate (CID 11974045) is dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate is CCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3cc4cc5ccccc5cc4cc3cc12.
What is the InChIKey of dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate?
The InChIKey is GZQNTKSWVOGVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4/c1-5-7-13-27-29-19-25-17-23-15-21-11-9-10-12-22(21)16-24(23)18-26(25)20-30(29)28(14-8-6-2)32(34(36)38-4)31(27)33(35)37-3/h9-12,15-20H,5-8,13-14H2,1-4H3.
What are the key properties of dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate?
dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate has a molecular weight of 506.64 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dibutylpentacene-2,3-dicarboxylate is sourced from PubChem (CID 11974045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).