(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate

C26H34O6 — CID 159781749

IUPAC(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=CC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H22O2.C11H12O4/c1-3-14(16)17-15(4-2)12-6-10-5-11(8-12)9-13(15)7-10;1-2-8(12)14-9-5-3-6-7(4-5)11(13)15-10(6)9/h3,10-13H,1,4-9H2,2H3;2,5-7,9-10H,1,3-4H2
InChIKeyNHLGTTGOWMDWPK-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.99
Rot. Bonds5

About (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate

(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate (PubChem CID 159781749) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
PubChem CID159781749
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=CC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H22O2.C11H12O4/c1-3-14(16)17-15(4-2)12-6-10-5-11(8-12)9-13(15)7-10;1-2-8(12)14-9-5-3-6-7(4-5)11(13)15-10(6)9/h3,10-13H,1,4-9H2,2H3;2,5-7,9-10H,1,3-4H2
InChIKeyNHLGTTGOWMDWPK-UHFFFAOYSA-N
XLogP3.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
CID 20820796
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186168
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)
CID 161082484
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 157241948
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) prop-2-enoate;[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] prop-2-enoate
CID 162215110
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
The IUPAC name of (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate (CID 159781749) is (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
The canonical SMILES for (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate is C=CC(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=CC(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
The InChIKey is NHLGTTGOWMDWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C11H12O4/c1-3-14(16)17-15(4-2)12-6-10-5-11(8-12)9-13(15)7-10;1-2-8(12)14-9-5-3-6-7(4-5)11(13)15-10(6)9/h3,10-13H,1,4-9H2,2H3;2,5-7,9-10H,1,3-4H2.
What are the key properties of (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate has a molecular weight of 442.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate is sourced from PubChem (CID 159781749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).