(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate

C17H24O4 — CID 69442328

IUPAC(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24O4/c1-4-15(18)20-10(2)16(19)21-17(3)13-6-11-5-12(8-13)9-14(17)7-11/h4,10-14H,1,5-9H2,2-3H3
InChIKeyURWRKLBYNMSGES-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.86
Rot. Bonds4

About (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate

(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate (PubChem CID 69442328) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
PubChem CID69442328
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24O4/c1-4-15(18)20-10(2)16(19)21-17(3)13-6-11-5-12(8-13)9-14(17)7-11/h4,10-14H,1,5-9H2,2-3H3
InChIKeyURWRKLBYNMSGES-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate (CID 69442328) is (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate is C=CC(=O)OC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate?
The InChIKey is URWRKLBYNMSGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-15(18)20-10(2)16(19)21-17(3)13-6-11-5-12(8-13)9-14(17)7-11/h4,10-14H,1,5-9H2,2-3H3.
What are the key properties of (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate?
(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate has a molecular weight of 292.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate is sourced from PubChem (CID 69442328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).