(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate

C23H32O6 — CID 159649744

IUPAC(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1COC(=O)C1
InChIInChI=1S/C15H22O2.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-5(2)8(10)12-6-3-7(9)11-4-6/h10-13H,1,4-8H2,2-3H3;6H,1,3-4H2,2H3
InChIKeyMRKFATNXPVJJIQ-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.74
Rot. Bonds4

About (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate

(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 159649744) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
PubChem CID159649744
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1COC(=O)C1
InChIInChI=1S/C15H22O2.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-5(2)8(10)12-6-3-7(9)11-4-6/h10-13H,1,4-8H2,2-3H3;6H,1,3-4H2,2H3
InChIKeyMRKFATNXPVJJIQ-UHFFFAOYSA-N
XLogP3.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 159649744) is (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1COC(=O)C1.
What is the InChIKey of (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is MRKFATNXPVJJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-5(2)8(10)12-6-3-7(9)11-4-6/h10-13H,1,4-8H2,2-3H3;6H,1,3-4H2,2H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?
(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 404.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159649744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).