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

C25H40O4 — CID 23569065

IUPAC7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)(CCCCCC)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C25H40O4/c1-5-7-9-11-13-25(14-12-10-8-6-2,29-23(26)17(3)4)22-18-15-19-20(16-18)28-24(27)21(19)22/h18-22H,3,5-16H2,1-2,4H3
InChIKeyNBXBSPIXRQAQNT-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.98
Rot. Bonds13

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

7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate (PubChem CID 23569065) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
PubChem CID23569065
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)(CCCCCC)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C25H40O4/c1-5-7-9-11-13-25(14-12-10-8-6-2,29-23(26)17(3)4)22-18-15-19-20(16-18)28-24(27)21(19)22/h18-22H,3,5-16H2,1-2,4H3
InChIKeyNBXBSPIXRQAQNT-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.98
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'}

Analyze 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
CID 23569060
[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
CID 23569071
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98088942
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98475677
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 22155771
(1S,3R,6S,7R,9R)-N,N-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98511825
3-(2,2-dimethylbutanoyloxy)propyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 123460966

Frequently Asked Questions

What is the IUPAC name of 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate?
The IUPAC name of 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate (CID 23569065) is 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate.
What is the SMILES notation for 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate?
The canonical SMILES for 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCC)(CCCCCC)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate?
The InChIKey is NBXBSPIXRQAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-7-9-11-13-25(14-12-10-8-6-2,29-23(26)17(3)4)22-18-15-19-20(16-18)28-24(27)21(19)22/h18-22H,3,5-16H2,1-2,4H3.
What are the key properties of 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate?
7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23569065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).