dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C26H42O4 — CID 123651688

IUPACdioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C2CC1C=C2C
InChIInChI=1S/C26H42O4/c1-4-6-8-10-12-14-16-29-25(27)23-21-18-20(3)22(19-21)24(23)26(28)30-17-15-13-11-9-7-5-2/h18,21-22H,4-17,19H2,1-3H3
InChIKeyGUPXPZDSZZCMTC-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.69
Rot. Bonds16

About dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 123651688) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID123651688
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namedioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C2CC1C=C2C
InChIInChI=1S/C26H42O4/c1-4-6-8-10-12-14-16-29-25(27)23-21-18-20(3)22(19-21)24(23)26(28)30-17-15-13-11-9-7-5-2/h18,21-22H,4-17,19H2,1-3H3
InChIKeyGUPXPZDSZZCMTC-UHFFFAOYSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.69
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 142708630
triacontyl 4-methylbenzoate
CID 151561667
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 123651688) is dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C2CC1C=C2C.
What is the InChIKey of dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is GUPXPZDSZZCMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-6-8-10-12-14-16-29-25(27)23-21-18-20(3)22(19-21)24(23)26(28)30-17-15-13-11-9-7-5-2/h18,21-22H,4-17,19H2,1-3H3.
What are the key properties of dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 6.69, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 123651688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).