methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate

C16H20O4 — CID 591701

IUPACmethyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate
SMILESCOC(=O)C(C)C1(OC(C)=O)C=CC2C3C=CC(C3)C21
InChIInChI=1S/C16H20O4/c1-9(15(18)19-3)16(20-10(2)17)7-6-13-11-4-5-12(8-11)14(13)16/h4-7,9,11-14H,8H2,1-3H3
InChIKeySTZHTCLJIBBQOR-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate

methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate (PubChem CID 591701) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate
PubChem CID591701
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate
SMILESCOC(=O)C(C)C1(OC(C)=O)C=CC2C3C=CC(C3)C21
InChIInChI=1S/C16H20O4/c1-9(15(18)19-3)16(20-10(2)17)7-6-13-11-4-5-12(8-11)14(13)16/h4-7,9,11-14H,8H2,1-3H3
InChIKeySTZHTCLJIBBQOR-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate?
The IUPAC name of methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate (CID 591701) is methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate.
What is the SMILES notation for methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate?
The canonical SMILES for methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate is COC(=O)C(C)C1(OC(C)=O)C=CC2C3C=CC(C3)C21.
What is the InChIKey of methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate?
The InChIKey is STZHTCLJIBBQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(15(18)19-3)16(20-10(2)17)7-6-13-11-4-5-12(8-11)14(13)16/h4-7,9,11-14H,8H2,1-3H3.
What are the key properties of methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate?
methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate has a molecular weight of 276.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl)propanoate is sourced from PubChem (CID 591701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).