3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C17H24O4 — CID 140628557

IUPAC3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC(C)C)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-4-8-20-16(18)14-12-5-6-13(10-12)15(14)17(19)21-9-7-11(2)3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyQNJMFSLURLPYCM-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds7

About 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 140628557) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID140628557
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC(C)C)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-4-8-20-16(18)14-12-5-6-13(10-12)15(14)17(19)21-9-7-11(2)3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyQNJMFSLURLPYCM-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 140628557) is 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCCOC(=O)C1=C(C(=O)OCCC(C)C)C2C=CC1C2.
What is the InChIKey of 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is QNJMFSLURLPYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-8-20-16(18)14-12-5-6-13(10-12)15(14)17(19)21-9-7-11(2)3/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 140628557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).