bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C25H38O4 — CID 171777457

IUPACbis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESC=C(CC)CCCCOC(=O)C1C2C=CC(C2)C1C(=O)OCCCCC(=C)CC
InChIInChI=1S/C25H38O4/c1-5-18(3)11-7-9-15-28-24(26)22-20-13-14-21(17-20)23(22)25(27)29-16-10-8-12-19(4)6-2/h13-14,20-23H,3-12,15-17H2,1-2H3
InChIKeyBIGCEVQEMHHYOK-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.78
Rot. Bonds14

About bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 171777457) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID171777457
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namebis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESC=C(CC)CCCCOC(=O)C1C2C=CC(C2)C1C(=O)OCCCCC(=C)CC
InChIInChI=1S/C25H38O4/c1-5-18(3)11-7-9-15-28-24(26)22-20-13-14-21(17-20)23(22)25(27)29-16-10-8-12-19(4)6-2/h13-14,20-23H,3-12,15-17H2,1-2H3
InChIKeyBIGCEVQEMHHYOK-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(5-methylideneheptyl) bicyclo[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(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777455
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124924299
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
2-hydroxyethyl 3-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584016
bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102001339
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90943534

Frequently Asked Questions

What is the IUPAC name of bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 171777457) is bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is C=C(CC)CCCCOC(=O)C1C2C=CC(C2)C1C(=O)OCCCCC(=C)CC.
What is the InChIKey of bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BIGCEVQEMHHYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-5-18(3)11-7-9-15-28-24(26)22-20-13-14-21(17-20)23(22)25(27)29-16-10-8-12-19(4)6-2/h13-14,20-23H,3-12,15-17H2,1-2H3.
What are the key properties of bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 402.58 g/mol, XLogP of 5.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 171777457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).