7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate

C17H22O3 — CID 163959743

IUPAC7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCc1cc2ccc1o2
InChIInChI=1S/C17H22O3/c1-13(2)17(18)19-11-7-5-3-4-6-8-14-12-15-9-10-16(14)20-15/h9-10,12H,1,3-8,11H2,2H3
InChIKeySGLCFSAOFGPSRT-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.48
Rot. Bonds9

About 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate

7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate (PubChem CID 163959743) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate
PubChem CID163959743
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCc1cc2ccc1o2
InChIInChI=1S/C17H22O3/c1-13(2)17(18)19-11-7-5-3-4-6-8-14-12-15-9-10-16(14)20-15/h9-10,12H,1,3-8,11H2,2H3
InChIKeySGLCFSAOFGPSRT-UHFFFAOYSA-N
XLogP4.48
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
5-(2-phenylphenyl)pentyl 2-methylprop-2-enoate
CID 171768668
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
6-trimethylsilyloxyhexyl 2-methylprop-2-enoate
CID 86065689
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
6-[5-[5-[5-[5-[5-[6-(2-methylprop-2-enoyloxy)hexyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl 2-methylprop-2-enoate
CID 58991631

Frequently Asked Questions

What is the IUPAC name of 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate?
The IUPAC name of 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate (CID 163959743) is 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate.
What is the SMILES notation for 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate?
The canonical SMILES for 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCc1cc2ccc1o2.
What is the InChIKey of 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate?
The InChIKey is SGLCFSAOFGPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-13(2)17(18)19-11-7-5-3-4-6-8-14-12-15-9-10-16(14)20-15/h9-10,12H,1,3-8,11H2,2H3.
What are the key properties of 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate?
7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate is sourced from PubChem (CID 163959743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).