[2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate

C17H22O5 — CID 118503791

IUPAC[2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C(=O)OC1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C17H22O5/c1-9(2)15(19)21-8-13(18)16(20)22-14-6-10(3)11-7-12(14)17(11,4)5/h6,11-12,14H,1,7-8H2,2-5H3
InChIKeyDZZCMGQAHMAJLP-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.21
Rot. Bonds5

About [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate

[2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate (PubChem CID 118503791) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate
PubChem CID118503791
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C(=O)OC1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C17H22O5/c1-9(2)15(19)21-8-13(18)16(20)22-14-6-10(3)11-7-12(14)17(11,4)5/h6,11-12,14H,1,7-8H2,2-5H3
InChIKeyDZZCMGQAHMAJLP-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate (CID 118503791) is [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)C(=O)OC1C=C(C)C2CC1C2(C)C.
What is the InChIKey of [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate?
The InChIKey is DZZCMGQAHMAJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-9(2)15(19)21-8-13(18)16(20)22-14-6-10(3)11-7-12(14)17(11,4)5/h6,11-12,14H,1,7-8H2,2-5H3.
What are the key properties of [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate?
[2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dioxo-3-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118503791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).