bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C35H50O4 — CID 142748136

IUPACbis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCC1=CC(CCC)(OC(=O)C2C(C(=O)OC3(CCC)C=C(CCC)C=CC3)C3C=CC2C3(C)C)CC=C1
InChIInChI=1S/C35H50O4/c1-7-13-25-15-11-21-34(23-25,19-9-3)38-31(36)29-27-17-18-28(33(27,5)6)30(29)32(37)39-35(20-10-4)22-12-16-26(24-35)14-8-2/h11-12,15-18,23-24,27-30H,7-10,13-14,19-22H2,1-6H3
InChIKeyIEEZKXAOTUCCKV-UHFFFAOYSA-N
MW534.78 g/mol
LogP8.60
Rot. Bonds12

About bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 142748136) has the molecular formula C35H50O4 and a molecular weight of 534.78 g/mol. Its IUPAC name is bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID142748136
Molecular FormulaC35H50O4
Molecular Weight534.78 g/mol
Exact Mass534.37
IUPAC Namebis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCC1=CC(CCC)(OC(=O)C2C(C(=O)OC3(CCC)C=C(CCC)C=CC3)C3C=CC2C3(C)C)CC=C1
InChIInChI=1S/C35H50O4/c1-7-13-25-15-11-21-34(23-25,19-9-3)38-31(36)29-27-17-18-28(33(27,5)6)30(29)32(37)39-35(20-10-4)22-12-16-26(24-35)14-8-2/h11-12,15-18,23-24,27-30H,7-10,13-14,19-22H2,1-6H3
InChIKeyIEEZKXAOTUCCKV-UHFFFAOYSA-N
XLogP8.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142747892
bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748213
2,6,6-tributylcyclohexa-1,3-diene
CID 152708300
(1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate
CID 159746563
(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid
CID 146562587
bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748234
bis(1,5-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747931
7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
CID 174711303
CID 145359118
CID 145359118
ethyl (2Z)-2-ethylidene-6,6-dimethylcyclohex-3-ene-1-carboxylate
CID 70603216
6-pentyl-2-propylcyclohexa-1,3-diene
CID 144896807
bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142748199

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 142748136) is bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCC1=CC(CCC)(OC(=O)C2C(C(=O)OC3(CCC)C=C(CCC)C=CC3)C3C=CC2C3(C)C)CC=C1.
What is the InChIKey of bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is IEEZKXAOTUCCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O4/c1-7-13-25-15-11-21-34(23-25,19-9-3)38-31(36)29-27-17-18-28(33(27,5)6)30(29)32(37)39-35(20-10-4)22-12-16-26(24-35)14-8-2/h11-12,15-18,23-24,27-30H,7-10,13-14,19-22H2,1-6H3.
What are the key properties of bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 534.78 g/mol, XLogP of 8.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 142748136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).