(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

C36H50O9 — CID 170852400

IUPAC(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1CCOC1=O.C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22O2.C13H18O3.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-13H,1,4-8H2,2-3H3;2,9-10,15H,1,3-8H2;6H,1,3-4H2,2H3
InChIKeyPEJYNGGHIAHNGE-UHFFFAOYSA-N
MW626.79 g/mol
LogP5.54
Rot. Bonds6

About (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 170852400) has the molecular formula C36H50O9 and a molecular weight of 626.79 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
PubChem CID170852400
Molecular FormulaC36H50O9
Molecular Weight626.79 g/mol
Exact Mass626.35
IUPAC Name(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1CCOC1=O.C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22O2.C13H18O3.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-13H,1,4-8H2,2-3H3;2,9-10,15H,1,3-8H2;6H,1,3-4H2,2H3
InChIKeyPEJYNGGHIAHNGE-UHFFFAOYSA-N
XLogP5.54
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 170852400) is (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1CCOC1=O.C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is PEJYNGGHIAHNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C13H18O3.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-13H,1,4-8H2,2-3H3;2,9-10,15H,1,3-8H2;6H,1,3-4H2,2H3.
What are the key properties of (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 626.79 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 170852400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).