3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate

C21H34O4 — CID 25033210

IUPAC3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
SMILESC=C(C)C(=O)OCCCOC(=O)C12CCC(CCCCC)(CC1)CC2
InChIInChI=1S/C21H34O4/c1-4-5-6-8-20-9-12-21(13-10-20,14-11-20)19(23)25-16-7-15-24-18(22)17(2)3/h2,4-16H2,1,3H3
InChIKeyPCNYABNROZCBJE-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.96
Rot. Bonds10

About 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate

3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 25033210) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID25033210
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
SMILESC=C(C)C(=O)OCCCOC(=O)C12CCC(CCCCC)(CC1)CC2
InChIInChI=1S/C21H34O4/c1-4-5-6-8-20-9-12-21(13-10-20,14-11-20)19(23)25-16-7-15-24-18(22)17(2)3/h2,4-16H2,1,3H3
InChIKeyPCNYABNROZCBJE-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;methane
CID 159646333
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
benzene;pentyl 2-methylprop-2-enoate
CID 174465726

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate (CID 25033210) is 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate is C=C(C)C(=O)OCCCOC(=O)C12CCC(CCCCC)(CC1)CC2.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is PCNYABNROZCBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-5-6-8-20-9-12-21(13-10-20,14-11-20)19(23)25-16-7-15-24-18(22)17(2)3/h2,4-16H2,1,3H3.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 25033210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).