bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C39H56O4 — CID 142748009

IUPACbis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCC1=CC=CC(CCC)(OC(=O)C2=C(C(=O)OC3(CCC)C=CC=C(CCC)C3CCC)C3C=CC2C3)C1CCC
InChIInChI=1S/C39H56O4/c1-7-15-28-19-13-25-38(23-11-5,32(28)17-9-3)42-36(40)34-30-21-22-31(27-30)35(34)37(41)43-39(24-12-6)26-14-20-29(16-8-2)33(39)18-10-4/h13-14,19-22,25-26,30-33H,7-12,15-18,23-24,27H2,1-6H3
InChIKeyKSAHELWIGCHNGR-UHFFFAOYSA-N
MW588.87 g/mol
LogP10.08
Rot. Bonds16

About bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142748009) has the molecular formula C39H56O4 and a molecular weight of 588.87 g/mol. Its IUPAC name is bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142748009
Molecular FormulaC39H56O4
Molecular Weight588.87 g/mol
Exact Mass588.42
IUPAC Namebis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCC1=CC=CC(CCC)(OC(=O)C2=C(C(=O)OC3(CCC)C=CC=C(CCC)C3CCC)C3C=CC2C3)C1CCC
InChIInChI=1S/C39H56O4/c1-7-15-28-19-13-25-38(23-11-5,32(28)17-9-3)42-36(40)34-30-21-22-31(27-30)35(34)37(41)43-39(24-12-6)26-14-20-29(16-8-2)33(39)18-10-4/h13-14,19-22,25-26,30-33H,7-12,15-18,23-24,27H2,1-6H3
InChIKeyKSAHELWIGCHNGR-UHFFFAOYSA-N
XLogP10.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748194
bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747931
bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142748199
bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748234
3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 13265882
(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 98045467
(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid
CID 139733817
ethyl (4R)-3-methylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164666506
(1-amino-2-propylcyclopropyl) acetate
CID 174614626
6-methyl-1-propylcyclohexa-1,3-diene
CID 123906774
tributoxy-(2-propylcyclopenta-2,4-dien-1-yl)silane
CID 70424528
1-(5,6-dihydroxy-5-propylcyclohexa-1,3-dien-1-yl)ethanone
CID 70374779

Frequently Asked Questions

What is the IUPAC name of bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 142748009) is bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCCC1=CC=CC(CCC)(OC(=O)C2=C(C(=O)OC3(CCC)C=CC=C(CCC)C3CCC)C3C=CC2C3)C1CCC.
What is the InChIKey of bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is KSAHELWIGCHNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O4/c1-7-15-28-19-13-25-38(23-11-5,32(28)17-9-3)42-36(40)34-30-21-22-31(27-30)35(34)37(41)43-39(24-12-6)26-14-20-29(16-8-2)33(39)18-10-4/h13-14,19-22,25-26,30-33H,7-12,15-18,23-24,27H2,1-6H3.
What are the key properties of bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 588.87 g/mol, XLogP of 10.08, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142748009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).