4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate

C18H26O4 — CID 23569060

IUPAC4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)(CCC)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C18H26O4/c1-4-7-18(8-5-2,22-14(19)6-3)16-11-9-12-13(10-11)21-17(20)15(12)16/h6,11-13,15-16H,3-5,7-10H2,1-2H3
InChIKeyYLLHAAXGKBOWJV-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.25
Rot. Bonds7

About 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate

4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate (PubChem CID 23569060) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate.

Molecular Properties

Compound Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
PubChem CID23569060
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)(CCC)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C18H26O4/c1-4-7-18(8-5-2,22-14(19)6-3)16-11-9-12-13(10-11)21-17(20)15(12)16/h6,11-13,15-16H,3-5,7-10H2,1-2H3
InChIKeyYLLHAAXGKBOWJV-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.25
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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Related Compounds

7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
CID 23569065
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98088942
[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
CID 23569071
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
(1S,3R,6S,7R,9S)-N-ethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98484155
(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98475677
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(1S,3R,6S,7R,9R)-N,N-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98511825
(1S,3R,6S,7R,9S)-N-tert-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98532222
(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 151484441
[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate
CID 159537355
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate?
The IUPAC name of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate (CID 23569060) is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate.
What is the SMILES notation for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate?
The canonical SMILES for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate is C=CC(=O)OC(CCC)(CCC)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate?
The InChIKey is YLLHAAXGKBOWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-7-18(8-5-2,22-14(19)6-3)16-11-9-12-13(10-11)21-17(20)15(12)16/h6,11-13,15-16H,3-5,7-10H2,1-2H3.
What are the key properties of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate?
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate is sourced from PubChem (CID 23569060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).