bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C24H36O4 — CID 171777455

IUPACbis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESC=C(C)CCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCC(=C)C
InChIInChI=1S/C24H36O4/c1-17(2)9-5-7-15-27-23(25)21-19-11-13-20(14-12-19)22(21)24(26)28-16-8-6-10-18(3)4/h11,13,19-22H,1,3,5-10,12,14-16H2,2,4H3
InChIKeyVUTPGIBDWYBFAN-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.39
Rot. Bonds12

About bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 171777455) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID171777455
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namebis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESC=C(C)CCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCC(=C)C
InChIInChI=1S/C24H36O4/c1-17(2)9-5-7-15-27-23(25)21-19-11-13-20(14-12-19)22(21)24(26)28-16-8-6-10-18(3)4/h11,13,19-22H,1,3,5-10,12,14-16H2,2,4H3
InChIKeyVUTPGIBDWYBFAN-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.39
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'}

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Related Compounds

dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 171777457
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124924299
amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 71290325
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102001339
ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 159886793
pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012007

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 171777455) is bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is C=C(C)CCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCC(=C)C.
What is the InChIKey of bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is VUTPGIBDWYBFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-17(2)9-5-7-15-27-23(25)21-19-11-13-20(14-12-19)22(21)24(26)28-16-8-6-10-18(3)4/h11,13,19-22H,1,3,5-10,12,14-16H2,2,4H3.
What are the key properties of bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 388.55 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 171777455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).