[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate

C16H24O3 — CID 58734431

IUPAC[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2O3)CCCCC1
InChIInChI=1S/C16H24O3/c1-11(2)15(17)19-16(8-4-3-5-9-16)13-10-12-6-7-14(13)18-12/h12-14H,1,3-10H2,2H3
InChIKeyHSCWEZZHNFIFRY-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.38
Rot. Bonds3

About [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate

[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58734431) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID58734431
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2O3)CCCCC1
InChIInChI=1S/C16H24O3/c1-11(2)15(17)19-16(8-4-3-5-9-16)13-10-12-6-7-14(13)18-12/h12-14H,1,3-10H2,2H3
InChIKeyHSCWEZZHNFIFRY-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 58734431) is [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CC3CCC2O3)CCCCC1.
What is the InChIKey of [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is HSCWEZZHNFIFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)15(17)19-16(8-4-3-5-9-16)13-10-12-6-7-14(13)18-12/h12-14H,1,3-10H2,2H3.
What are the key properties of [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58734431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).