bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C33H46O4 — CID 142747931

IUPACbis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCC1=CC=CC(CCC)(OC(=O)C2=C(C(=O)OC3(CCC)C=CC=C(CCC)C3)C3CCC2C3)C1
InChIInChI=1S/C33H46O4/c1-5-11-24-13-9-19-32(22-24,17-7-3)36-30(34)28-26-15-16-27(21-26)29(28)31(35)37-33(18-8-4)20-10-14-25(23-33)12-6-2/h9-10,13-14,19-20,26-27H,5-8,11-12,15-18,21-23H2,1-4H3
InChIKeyMHXJODMZCMHWFN-UHFFFAOYSA-N
MW506.73 g/mol
LogP8.25
Rot. Bonds12

About bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 142747931) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID142747931
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Namebis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCC1=CC=CC(CCC)(OC(=O)C2=C(C(=O)OC3(CCC)C=CC=C(CCC)C3)C3CCC2C3)C1
InChIInChI=1S/C33H46O4/c1-5-11-24-13-9-19-32(22-24,17-7-3)36-30(34)28-26-15-16-27(21-26)29(28)31(35)37-33(18-8-4)20-10-14-25(23-33)12-6-2/h9-10,13-14,19-20,26-27H,5-8,11-12,15-18,21-23H2,1-4H3
InChIKeyMHXJODMZCMHWFN-UHFFFAOYSA-N
XLogP8.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 142747931) is bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CCCC1=CC=CC(CCC)(OC(=O)C2=C(C(=O)OC3(CCC)C=CC=C(CCC)C3)C3CCC2C3)C1.
What is the InChIKey of bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is MHXJODMZCMHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O4/c1-5-11-24-13-9-19-32(22-24,17-7-3)36-30(34)28-26-15-16-27(21-26)29(28)31(35)37-33(18-8-4)20-10-14-25(23-33)12-6-2/h9-10,13-14,19-20,26-27H,5-8,11-12,15-18,21-23H2,1-4H3.
What are the key properties of bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 506.73 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 142747931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).