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

C37H52O9 — CID 159857893

IUPAC(3-hydroxy-1-adamantyl) 2-methylprop-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)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C15H22O2.C14H20O3.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-13H,1,4-8H2,2-3H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3
InChIKeyNQTMRPFNTFYYCM-UHFFFAOYSA-N
MW640.81 g/mol
LogP5.93
Rot. Bonds6

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

(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 159857893) has the molecular formula C37H52O9 and a molecular weight of 640.81 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-methylprop-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) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
PubChem CID159857893
Molecular FormulaC37H52O9
Molecular Weight640.81 g/mol
Exact Mass640.36
IUPAC Name(3-hydroxy-1-adamantyl) 2-methylprop-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)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C15H22O2.C14H20O3.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-13H,1,4-8H2,2-3H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3
InChIKeyNQTMRPFNTFYYCM-UHFFFAOYSA-N
XLogP5.93
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 55.93
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) 2-methylprop-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) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 159857893) is (3-hydroxy-1-adamantyl) 2-methylprop-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) 2-methylprop-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) 2-methylprop-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)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is NQTMRPFNTFYYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C14H20O3.C8H10O4/c1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-13H,1,4-8H2,2-3H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 640.81 g/mol, XLogP of 5.93, 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) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159857893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).