bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C33H48O4 — CID 142748199

IUPACbis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCC1C=CC=CC1(CCC)OC(=O)C1C2CCC(C2)C1C(=O)OC1(CCC)C=CC=CC1CCC
InChIInChI=1S/C33H48O4/c1-5-13-26-15-9-11-21-32(26,19-7-3)36-30(34)28-24-17-18-25(23-24)29(28)31(35)37-33(20-8-4)22-12-10-16-27(33)14-6-2/h9-12,15-16,21-22,24-29H,5-8,13-14,17-20,23H2,1-4H3
InChIKeyGHOPLPHPCBAPFV-UHFFFAOYSA-N
MW508.74 g/mol
LogP7.90
Rot. Bonds12

About bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 142748199) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID142748199
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Namebis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCC1C=CC=CC1(CCC)OC(=O)C1C2CCC(C2)C1C(=O)OC1(CCC)C=CC=CC1CCC
InChIInChI=1S/C33H48O4/c1-5-13-26-15-9-11-21-32(26,19-7-3)36-30(34)28-24-17-18-25(23-24)29(28)31(35)37-33(20-8-4)22-12-10-16-27(33)14-6-2/h9-12,15-16,21-22,24-29H,5-8,13-14,17-20,23H2,1-4H3
InChIKeyGHOPLPHPCBAPFV-UHFFFAOYSA-N
XLogP7.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142747864
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748009
(1-methyl-6-propylcyclohexa-2,4-dien-1-yl)methanol
CID 175761556
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568
(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 150682012
dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141430456
3-amino-N-[(1-propylcyclopropyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119822130
bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 54571692
2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854803

Frequently Asked Questions

What is the IUPAC name of bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 142748199) is bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCCC1C=CC=CC1(CCC)OC(=O)C1C2CCC(C2)C1C(=O)OC1(CCC)C=CC=CC1CCC.
What is the InChIKey of bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is GHOPLPHPCBAPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-5-13-26-15-9-11-21-32(26,19-7-3)36-30(34)28-24-17-18-25(23-24)29(28)31(35)37-33(20-8-4)22-12-10-16-27(33)14-6-2/h9-12,15-16,21-22,24-29H,5-8,13-14,17-20,23H2,1-4H3.
What are the key properties of bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 508.74 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 142748199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).