1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate

C22H32O6 — CID 67611602

IUPAC1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(O)C(=O)OC1CCCCO1
InChIInChI=1S/C14H20O2.C8H12O4/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-6(9)8(10)12-7-4-2-3-5-11-7/h10-12H,1,3-8H2,2H3;7,9H,1-5H2
InChIKeyYDHWVFOHVLQPDQ-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.20
Rot. Bonds4

About 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate

1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate (PubChem CID 67611602) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate.

Molecular Properties

Compound Name1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate
PubChem CID67611602
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(O)C(=O)OC1CCCCO1
InChIInChI=1S/C14H20O2.C8H12O4/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-6(9)8(10)12-7-4-2-3-5-11-7/h10-12H,1,3-8H2,2H3;7,9H,1-5H2
InChIKeyYDHWVFOHVLQPDQ-UHFFFAOYSA-N
XLogP4.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
oxan-2-yl adamantane-1-carboxylate
CID 22723774
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid
CID 131986537
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
oxolan-2-yl 2-methylprop-2-eneperoxoate
CID 141130125
oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 18724147
[6-[(E)-3-(oxan-2-yloxy)-3-oxoprop-1-enyl]oxan-2-yl] 2-methylprop-2-enoate
CID 146262842
1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
CID 122498939
2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
CID 57291435
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate?
The IUPAC name of 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate (CID 67611602) is 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate.
What is the SMILES notation for 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate?
The canonical SMILES for 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(O)C(=O)OC1CCCCO1.
What is the InChIKey of 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate?
The InChIKey is YDHWVFOHVLQPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C8H12O4/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-6(9)8(10)12-7-4-2-3-5-11-7/h10-12H,1,3-8H2,2H3;7,9H,1-5H2.
What are the key properties of 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate?
1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate has a molecular weight of 392.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate is sourced from PubChem (CID 67611602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).