[5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C14H20O4 — CID 58819278

IUPAC[5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2COC(C)=O
InChIInChI=1S/C14H20O4/c1-8(2)14(16)18-13-6-10-4-11(13)5-12(10)7-17-9(3)15/h10-13H,1,4-7H2,2-3H3
InChIKeyFPEHBKKLQMSQFU-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.08
Rot. Bonds4

About [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 58819278) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID58819278
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2COC(C)=O
InChIInChI=1S/C14H20O4/c1-8(2)14(16)18-13-6-10-4-11(13)5-12(10)7-17-9(3)15/h10-13H,1,4-7H2,2-3H3
InChIKeyFPEHBKKLQMSQFU-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 58819278) is [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1CC2COC(C)=O.
What is the InChIKey of [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is FPEHBKKLQMSQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)14(16)18-13-6-10-4-11(13)5-12(10)7-17-9(3)15/h10-13H,1,4-7H2,2-3H3.
What are the key properties of [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58819278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).